GENERAL INFO
Title:
/Rh2(OAc)4_system 1_Ph-trans
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/315456
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C11H10N2O2
Calculation type:
Geometry optimization Minimum
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
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.110821505
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1507
-1.5651
0.0001
2.6599
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.0752
-72.9640
-88.4206
8.3042
-0.0002
-0.0021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.110821505
Eh
Zero-point correction
0.191898
Eh
Thermal correction to Energy
0.205063
Eh
Thermal correction to Enthalpy
0.206007
Eh
Thermal correction to Gibbs Free Energy
0.151115
Eh
Sum of electronic and zero-point Energies
-684.918923
Eh
Sum of electronic and thermal Energies
-684.905758
Eh
Sum of electronic and thermal Enthalpies
-684.904814
Eh
Sum of electronic and thermal Free Energies
-684.959707
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.8680
55.2207
62.8667
74.0456
114.3749
130.5204
143.6547
163.9575
184.7482
238.0162
250.7408
332.7759
339.1697
394.9709
412.0005
487.5789
498.3754
512.0413
527.4306
606.0662
633.5096
702.9861
712.8677
735.1201
764.7395
838.3464
848.1427
864.3821
876.5402
923.4475
968.0614
992.0358
1000.4021
1004.8818
1011.8328
1058.7564
1117.2974
1182.1001
1191.8573
1197.9903
1224.3058
1227.1970
1233.4430
1261.8277
1332.2881
1346.9161
1371.5544
1388.1023
1403.1038
1490.0475
1496.4355
1505.5282
1515.1273
1546.0265
1628.7506
1655.2606
1694.0340
1751.2626
2209.7954
3078.2315
3157.4031
3177.3224
3178.8064
3184.5607
3191.7461
3193.7357
3201.5905
3211.3860
3223.9421
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1507
-1.5652
0.0001
2.6599
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.0752
-72.9640
-88.4206
8.3042
-0.0002
-0.0021
Report data
This HTML file