GENERAL INFO
Title:
/Common_species T0
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19464
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C27H37BF4N4O
Calculation type:
Single point Structure
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1767.83582849
Eh
Zero-point correction
0.618020
Eh
Thermal correction to Energy
0.655035
Eh
Thermal correction to Enthalpy
0.655979
Eh
Thermal correction to Gibbs Free Energy
0.548268
Eh
Sum of electronic and zero-point Energies
-1767.217809
Eh
Sum of electronic and thermal Energies
-1767.180794
Eh
Sum of electronic and thermal Enthalpies
-1767.179850
Eh
Sum of electronic and thermal Free Energies
-1767.287560
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1004.4580
19.6164
23.6457
33.2505
38.7213
46.1035
54.5991
54.9943
65.2833
69.0338
75.7786
77.4901
83.5491
89.5788
98.6474
101.6865
106.0461
118.0927
124.9020
141.9365
146.3791
149.1829
160.0674
163.8496
184.3162
186.6862
197.0964
217.4687
226.8032
236.7800
244.5878
245.5602
269.9953
272.5752
280.9077
283.9007
293.1285
303.6591
322.6489
335.0820
343.8015
352.1371
359.3675
365.8537
367.5419
396.4427
421.3074
440.8560
457.1790
473.6173
496.7746
506.1051
513.1663
524.2916
525.4176
528.7249
532.5009
534.9382
552.3541
568.8774
588.6504
593.7196
596.4058
607.4067
627.3414
636.4791
662.6632
712.7899
732.7439
746.9756
766.9028
771.5832
782.3866
788.0650
793.6822
804.9382
816.7168
827.8988
843.5455
853.4129
888.3687
894.4109
905.7122
923.3357
923.8649
935.6614
944.4389
961.3807
979.4252
988.6152
1013.7790
1023.9280
1030.8891
1036.2432
1037.6431
1042.1226
1044.4501
1046.7738
1050.3551
1051.5466
1054.6644
1056.8010
1065.6449
1072.6295
1086.9447
1090.2732
1091.1123
1093.4881
1109.1923
1114.2233
1115.1660
1122.6670
1131.9574
1152.1623
1155.2117
1177.4317
1181.2659
1191.2643
1192.3676
1202.4243
1218.1321
1225.8187
1231.8901
1244.5454
1261.4670
1266.8799
1279.3410
1302.7082
1307.6633
1313.2235
1318.3509
1324.8680
1332.5350
1339.5794
1357.2282
1361.6883
1361.7223
1375.7773
1377.1319
1380.4027
1388.3417
1392.0390
1395.9822
1396.9883
1414.0932
1416.0339
1419.2198
1420.3391
1425.6274
1430.0398
1438.7427
1443.4373
1448.3306
1452.8940
1456.2181
1457.5108
1459.7704
1460.5902
1463.8404
1466.4821
1468.9015
1471.1311
1472.3467
1475.5211
1480.3072
1484.5408
1492.2689
1497.1672
1504.1658
1509.2488
1512.5454
1527.2446
1554.8184
1567.0936
1652.1846
1677.0502
1683.6010
1694.7519
1699.7385
1711.5892
3049.6186
3066.0924
3066.8023
3067.2030
3067.6580
3068.5002
3069.2334
3071.4826
3077.4585
3078.6076
3104.8220
3125.1875
3132.2906
3148.8497
3149.9000
3150.7887
3150.8433
3155.8450
3157.0855
3159.5619
3160.0403
3164.1178
3167.2803
3167.6351
3173.2922
3175.3742
3175.9347
3179.6918
3180.0990
3183.0066
3204.1979
3207.7906
3214.7294
3222.4543
3233.9606
3249.1694
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2261
12.6286
-10.4127
16.9046
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-203.5749
-242.9560
-198.3433
-24.1288
0.5347
21.4197
Report data
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