GENERAL INFO
Title:
6MCC-OH_(and_TBD)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/24775
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C24H29N3O4
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1397.15783113
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0750
8.6787
-3.4650
9.3452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.1213
-196.4962
-168.7076
12.8616
17.4749
3.5992
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1397.15783113
Eh
Zero-point correction
0.510304
Eh
Thermal correction to Energy
0.537359
Eh
Thermal correction to Enthalpy
0.538303
Eh
Thermal correction to Gibbs Free Energy
0.451504
Eh
Sum of electronic and zero-point Energies
-1396.647527
Eh
Sum of electronic and thermal Energies
-1396.620473
Eh
Sum of electronic and thermal Enthalpies
-1396.619528
Eh
Sum of electronic and thermal Free Energies
-1396.706327
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.1308
31.2693
33.7469
44.5311
50.0340
54.8598
65.3171
73.5729
82.4535
91.7679
102.6159
107.1698
115.6207
126.7308
137.9263
170.9954
194.6229
213.6261
223.0340
236.6849
261.9192
269.8443
289.1983
318.7339
323.4817
329.2264
333.3474
372.0832
379.4008
409.4937
415.8963
422.3508
463.9112
476.5970
484.1894
496.9667
522.2798
529.5578
581.8246
608.5149
620.4053
634.3001
635.7888
637.1980
642.9590
680.5634
702.6689
720.7546
728.5784
730.0154
733.2361
743.6904
770.9786
776.2788
791.0090
816.9845
850.8906
876.6995
881.0155
890.9632
902.1910
909.1203
910.8780
921.5443
938.6892
942.4893
947.8807
956.0059
959.4100
972.7778
987.8017
1003.8276
1015.5533
1019.2550
1021.8281
1022.8362
1031.2047
1035.0680
1038.7408
1042.5483
1048.4836
1062.4364
1067.0745
1103.7120
1104.8476
1112.7763
1118.2808
1130.5986
1133.0412
1143.8168
1153.1393
1164.3998
1173.9375
1176.7926
1177.5432
1207.3585
1209.0331
1215.1130
1220.3947
1232.1015
1248.1498
1250.1150
1254.0736
1263.0154
1276.1260
1289.3928
1293.4337
1316.4897
1319.7299
1321.7007
1334.1733
1340.3101
1346.4551
1358.4692
1359.3922
1366.8903
1368.2017
1385.7667
1397.6169
1407.6820
1411.6239
1422.1487
1429.4558
1444.7914
1468.8875
1472.2857
1482.6662
1483.6817
1489.4269
1489.8176
1490.8505
1497.5367
1500.7628
1505.8002
1515.8190
1537.3330
1539.9746
1542.9118
1570.8923
1654.1051
1658.9449
1674.6068
1677.6031
1679.1700
1836.2511
2986.5693
3011.2026
3016.7092
3020.2361
3029.4454
3051.8612
3063.2075
3067.0340
3091.7410
3093.1214
3096.3807
3097.1040
3104.8160
3109.6630
3113.1188
3126.2176
3162.2967
3190.5399
3190.7632
3198.7906
3199.2156
3208.5860
3209.7668
3216.0601
3218.1217
3220.3719
3234.0226
3234.8228
3590.2536
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0750
8.6787
-3.4650
9.3452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.1213
-196.4963
-168.7076
12.8616
17.4749
3.5992
Report data
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