GENERAL INFO
Title:
/pMe_Bpin/PhI TMTS
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42991
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C21H19BCuFN2O2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1393.92940572
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4614
4.6316
-5.8921
12.0701
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.6090
-95.8161
-212.4872
-32.2531
-33.3885
6.0335
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1393.92940572
Eh
Zero-point correction
0.363285
Eh
Thermal correction to Energy
0.388102
Eh
Thermal correction to Enthalpy
0.389046
Eh
Thermal correction to Gibbs Free Energy
0.304738
Eh
Sum of electronic and zero-point Energies
-1393.566121
Eh
Sum of electronic and thermal Energies
-1393.541303
Eh
Sum of electronic and thermal Enthalpies
-1393.540359
Eh
Sum of electronic and thermal Free Energies
-1393.624668
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-204.5009
12.1426
20.6159
30.1561
38.5704
49.9539
57.8001
64.3813
74.4284
80.9647
97.8128
111.1030
121.1402
131.8325
138.0622
167.8077
171.2212
206.6183
228.6379
238.3347
244.0881
250.7458
282.0464
288.8003
360.2290
384.4572
410.4250
415.2717
427.6466
448.9753
450.1842
484.0115
513.7861
520.5583
526.1766
561.4406
565.7653
576.7846
592.8715
618.8625
646.3936
646.8028
679.1996
729.4226
735.3762
739.0688
745.1736
789.7825
798.3701
804.6917
822.6369
825.6027
845.5990
868.7598
869.5737
876.8792
884.3187
912.5279
954.0367
969.1778
974.8361
978.3735
990.3905
999.2532
1010.4689
1017.3448
1019.0690
1027.0466
1043.6905
1052.1485
1054.7869
1071.6384
1072.5172
1077.9997
1112.0640
1125.8282
1132.0120
1151.6509
1166.6862
1168.7498
1180.1473
1214.8495
1238.2422
1238.7422
1241.9428
1248.3795
1254.0487
1256.5560
1261.3269
1297.0131
1299.9351
1342.5257
1348.3899
1366.8439
1386.4055
1412.0772
1415.9828
1422.9008
1435.9640
1449.1474
1454.4713
1466.4823
1490.0962
1499.2317
1502.6996
1521.4652
1539.3660
1539.9311
1547.3584
1558.0754
1587.4759
1622.2094
1637.0176
1639.6442
1654.6505
1669.9387
3032.0115
3034.4191
3043.7033
3086.9145
3091.6397
3106.3263
3116.3461
3143.1028
3148.7380
3164.4993
3169.3482
3198.2585
3201.8707
3210.0163
3211.0361
3217.3189
3223.2419
3232.0860
3236.4188
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4614
4.6316
-5.8921
12.0701
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.6090
-95.8161
-212.4872
-32.2531
-33.3885
6.0335
Report data
This HTML file