GENERAL INFO
Title:
NH2_C4_33_TS1_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251334
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ahmed, Yusef
Formula:
C10H16Cl2N2Pd
Calculation type:
Geometry optimization TS
Method(s):
RMN15
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1546.64134418
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8542
-2.5542
-2.0848
3.4059
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.1801
-127.2746
-113.8607
6.9109
-2.4275
1.4035
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1546.64134418
Eh
Zero-point correction
0.245335
Eh
Thermal correction to Energy
0.264659
Eh
Thermal correction to Enthalpy
0.265603
Eh
Thermal correction to Gibbs Free Energy
0.194147
Eh
Sum of electronic and zero-point Energies
-1546.396009
Eh
Sum of electronic and thermal Energies
-1546.376685
Eh
Sum of electronic and thermal Enthalpies
-1546.375741
Eh
Sum of electronic and thermal Free Energies
-1546.447197
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-391.8428
9.9634
30.4046
31.2549
42.4944
69.2928
84.4847
107.1391
114.8181
133.9883
157.2602
166.3301
197.2752
205.6508
219.1580
239.3250
244.0412
262.7731
294.4188
310.0706
338.6026
367.1045
407.9073
415.1827
426.4602
431.5141
446.9695
455.2878
523.4221
531.0190
645.9696
671.9029
695.2510
803.5719
841.6831
858.0026
882.0837
920.8262
958.0582
967.2598
978.8877
982.6596
1000.7020
1015.7722
1024.5001
1025.3921
1025.4173
1051.7698
1067.9312
1098.0931
1123.1970
1152.1212
1202.7579
1233.6268
1265.3498
1292.5812
1296.5566
1308.0023
1370.4531
1372.4472
1413.2345
1419.1701
1419.4863
1428.4357
1438.9731
1475.5032
1485.1016
1571.8219
1647.8618
1732.9531
2466.7000
3100.2142
3105.2110
3107.6661
3146.1767
3150.1196
3159.1598
3170.2136
3176.9037
3179.4997
3187.3648
3209.4557
3211.0031
3276.7513
3278.6954
3603.3241
3732.0816
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8542
-2.5542
-2.0848
3.4059
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.1801
-127.2745
-113.8607
6.9109
-2.4275
1.4035
Report data
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