GENERAL INFO
Title:
000118428
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90338
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 21 Cl 1 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1227.84791759
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5734
-0.7055
-3.1790
5.6143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.2645
-121.6294
-111.0181
-3.8694
-1.3634
-2.0911
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1227.84792921
Eh
Zero-point correction
0.331436
Eh
Thermal correction to Energy
0.351553
Eh
Thermal correction to Enthalpy
0.352497
Eh
Thermal correction to Gibbs Free Energy
0.280745
Eh
Sum of electronic and zero-point Energies
-1227.516493
Eh
Sum of electronic and thermal Energies
-1227.496377
Eh
Sum of electronic and thermal Enthalpies
-1227.495432
Eh
Sum of electronic and thermal Free Energies
-1227.567184
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6116
23.9680
35.4329
44.9865
59.8542
83.0898
106.6743
135.9351
150.3078
182.2307
188.8980
197.0085
223.8688
239.2933
241.0528
258.6322
277.2587
287.1719
318.5229
325.2234
350.8360
386.9377
392.7111
399.0238
409.0674
435.2334
461.0611
521.7780
530.6397
575.6511
621.2323
628.9878
695.9952
706.5320
726.2646
785.3648
818.5921
822.8352
829.3214
847.2081
854.7880
874.1219
892.1874
915.4815
930.9207
944.1713
945.9691
970.5972
992.4899
997.3230
1002.2641
1015.0851
1042.0908
1065.6713
1068.1739
1101.7742
1105.5874
1115.1921
1134.1031
1161.7201
1179.8180
1181.3253
1196.0583
1207.7203
1224.4579
1252.7911
1255.3138
1269.7686
1283.2960
1299.1139
1310.0525
1321.4404
1347.7297
1372.5309
1380.0869
1382.6815
1390.6355
1395.5086
1399.6264
1451.6223
1457.6434
1459.0237
1464.0808
1470.7634
1474.4449
1478.0405
1481.3828
1484.7202
1487.9287
1495.9572
1589.6671
1598.6536
1631.3570
2878.3578
2923.8232
2941.8938
2952.3474
2966.0865
2975.5573
2992.5320
3014.9041
3019.1194
3025.5152
3059.2503
3065.2533
3069.4908
3083.4035
3089.7321
3101.6885
3122.0171
3155.1847
3168.6367
3174.0696
3554.4778
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3045
-1.1410
3.4192
5.6144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.0608
-120.9837
-111.1492
3.1467
-1.1326
2.2387
Report data
This HTML file