GENERAL INFO
Title:
OCH3_C2-C5_35_product_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251281
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
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1720.03006867
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3104
0.2177
-0.2131
5.3191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.4111
-144.0545
-132.6944
-12.0798
-9.3209
1.6627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1720.03006867
Eh
Zero-point correction
0.294728
Eh
Thermal correction to Energy
0.318953
Eh
Thermal correction to Enthalpy
0.319897
Eh
Thermal correction to Gibbs Free Energy
0.235445
Eh
Sum of electronic and zero-point Energies
-1719.735340
Eh
Sum of electronic and thermal Energies
-1719.711116
Eh
Sum of electronic and thermal Enthalpies
-1719.710171
Eh
Sum of electronic and thermal Free Energies
-1719.794624
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3135
17.9992
21.6041
30.5752
41.4066
42.7451
62.7593
66.6014
90.7412
104.9355
112.1925
118.1470
125.8152
142.1379
157.8789
167.5468
176.5814
193.3574
211.8334
230.8354
244.9063
259.1832
272.7764
299.0592
312.8980
324.2324
343.1187
381.9976
400.2342
414.0979
423.2242
444.5513
446.8775
483.9800
498.2511
531.9268
625.1060
668.7597
757.3915
795.1890
841.1407
849.5199
857.2076
914.2410
958.6380
966.0908
979.5563
991.2324
1020.1088
1023.6493
1024.3170
1032.7436
1064.8670
1071.8452
1099.7299
1155.8759
1166.6469
1169.1973
1175.7535
1191.3481
1201.7153
1220.0231
1256.7617
1271.1018
1289.4582
1307.4629
1313.1160
1322.0820
1344.2860
1369.4518
1385.3352
1399.2761
1415.7251
1416.6598
1422.5993
1443.3171
1445.7360
1452.9153
1460.7042
1462.6612
1467.6559
1475.4809
1593.0059
1740.3051
1773.9767
2474.4530
3040.7816
3041.7720
3090.6851
3101.0553
3110.6939
3119.8367
3124.5117
3166.9191
3169.6568
3185.5930
3187.7801
3188.2383
3194.2300
3199.3541
3199.8329
3200.3881
3212.1436
3213.7718
3285.8477
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3104
0.2177
-0.2131
5.3191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.4110
-144.0546
-132.6944
-12.0798
-9.3209
1.6627
Report data
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