GENERAL INFO
Title:
000054375
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34817
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 17 Cl 2 N 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:
-1631.72993010
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8716
0.1041
-2.0433
4.3789
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.3021
-128.2502
-127.8783
5.2404
-12.5441
1.1709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.72981010
Eh
Zero-point correction
0.294291
Eh
Thermal correction to Energy
0.312556
Eh
Thermal correction to Enthalpy
0.313500
Eh
Thermal correction to Gibbs Free Energy
0.245193
Eh
Sum of electronic and zero-point Energies
-1631.435519
Eh
Sum of electronic and thermal Energies
-1631.417254
Eh
Sum of electronic and thermal Enthalpies
-1631.416310
Eh
Sum of electronic and thermal Free Energies
-1631.484618
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5532
21.9182
41.2897
67.8013
92.1928
103.9046
124.5534
161.0797
180.1463
186.7975
200.4508
215.5678
258.0086
283.4242
293.0426
332.3190
346.7765
371.4858
388.0915
410.3471
434.0582
447.8193
464.3943
473.5930
509.3566
553.0874
586.6267
613.6271
625.5660
647.2558
660.8047
692.0670
709.2712
744.5385
759.0217
785.2521
815.7007
822.1274
853.0446
876.7672
884.7582
896.4564
918.2688
951.9582
953.1264
963.0577
991.2756
1002.8194
1007.4110
1037.4379
1056.8214
1075.7358
1099.8690
1111.5646
1117.0035
1125.7230
1140.5515
1151.6965
1168.5529
1176.3414
1187.2035
1201.0404
1212.2511
1217.6044
1243.6044
1264.0898
1275.7803
1299.5590
1313.6379
1324.5986
1343.2728
1360.1679
1370.5647
1378.6673
1391.5685
1431.9141
1433.2411
1447.5543
1455.7450
1461.0928
1462.9963
1476.1397
1484.0265
1494.0271
1567.9126
1585.7860
1593.2463
1610.5181
2846.0475
2873.4060
2945.8356
2987.9258
2997.5274
3019.7551
3045.4528
3059.3155
3078.7145
3107.8840
3120.3036
3133.6885
3138.1237
3153.1748
3159.6614
3168.1618
3462.8835
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0015
0.2666
-1.7581
4.3788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.9716
-128.6340
-125.5799
5.0490
-10.4315
1.0224
Report data
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