GENERAL INFO
Title:
OCH3_C2-C5_35_INT_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251191
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ahmed, Yusef
Formula:
C12H19Cl2NO2Pd
Calculation type:
Geometry optimization Minimum
Method(s):
RMN15
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1720.02202077
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2500
6.6534
-3.1988
7.3866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0487
-139.7741
-126.6044
10.3577
-10.9792
-8.5570
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1720.02202077
Eh
Zero-point correction
0.297731
Eh
Thermal correction to Energy
0.319872
Eh
Thermal correction to Enthalpy
0.320817
Eh
Thermal correction to Gibbs Free Energy
0.244411
Eh
Sum of electronic and zero-point Energies
-1719.724290
Eh
Sum of electronic and thermal Energies
-1719.702148
Eh
Sum of electronic and thermal Enthalpies
-1719.701204
Eh
Sum of electronic and thermal Free Energies
-1719.777610
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6206
25.4660
30.0711
49.7537
64.2818
79.9977
85.6070
122.9014
135.9518
140.0444
155.6949
172.0002
182.0004
187.5842
199.3231
210.5598
215.5254
233.5431
259.7434
262.6269
282.9123
290.6990
310.1350
334.5364
335.7264
358.8526
372.2996
414.0935
422.6724
436.2256
465.4188
485.1778
517.3281
526.5522
593.4090
679.2485
702.3005
768.0916
786.1898
809.3344
849.9128
909.4717
961.9230
973.3422
985.9153
1015.1709
1021.8200
1027.7067
1037.1818
1051.0378
1080.8340
1091.5981
1099.3662
1118.2642
1155.6457
1160.2587
1170.7915
1182.3282
1201.8686
1209.4408
1218.8934
1256.0387
1260.7346
1286.5841
1291.9428
1305.5527
1319.5568
1333.2251
1360.1749
1368.1527
1370.0452
1387.1212
1409.3213
1418.5195
1420.8224
1421.0477
1429.4604
1441.8037
1441.9572
1449.0582
1450.3540
1459.9716
1463.9200
1474.8277
1754.8672
2449.6794
3007.4815
3034.5873
3039.2067
3051.2579
3064.9719
3071.8557
3099.3212
3106.7150
3117.4340
3125.8570
3157.4710
3158.4639
3158.9590
3183.7472
3189.0491
3208.8265
3209.1513
3210.8562
3217.5386
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2500
6.6534
-3.1988
7.3866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0487
-139.7741
-126.6044
10.3577
-10.9792
-8.5570
Report data
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