GENERAL INFO
Title:
000070177
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47395
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 Cl 1 N 3 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:
-1205.86050116
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4226
-5.1547
-1.8826
5.9987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.1741
-114.7522
-117.3866
-8.3450
-5.0473
3.9043
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1205.86050295
Eh
Zero-point correction
0.315377
Eh
Thermal correction to Energy
0.335318
Eh
Thermal correction to Enthalpy
0.336262
Eh
Thermal correction to Gibbs Free Energy
0.264330
Eh
Sum of electronic and zero-point Energies
-1205.545126
Eh
Sum of electronic and thermal Energies
-1205.525185
Eh
Sum of electronic and thermal Enthalpies
-1205.524241
Eh
Sum of electronic and thermal Free Energies
-1205.596173
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.9452
28.1772
30.7881
36.0855
66.7376
70.5926
107.3768
112.6801
126.6771
151.8989
167.9773
207.8052
243.9702
255.9123
265.5295
279.8396
290.8410
302.5669
327.5511
347.7504
387.7563
395.6423
405.5839
437.3111
448.5847
460.3063
479.0876
489.3101
502.8008
529.5673
563.9358
624.1975
681.2787
702.0566
736.3365
744.9564
755.8666
798.4498
801.0659
809.0889
814.8374
862.0009
918.3596
926.9938
935.8424
986.3408
999.6316
1019.8279
1039.3982
1040.4071
1069.0649
1074.5818
1081.7587
1091.1527
1123.1390
1142.6257
1166.2378
1177.4658
1211.0622
1236.9347
1252.5345
1285.1006
1288.0728
1290.7931
1312.8502
1323.9367
1337.9692
1354.5640
1362.9161
1374.0909
1379.5713
1386.0269
1396.5249
1427.0350
1439.2640
1464.1127
1465.4691
1472.4513
1477.9890
1481.0115
1487.8954
1491.9003
1501.6592
1520.3253
1545.9206
1586.1321
1615.5988
1642.5046
2837.8064
2846.8958
2954.6888
2977.3964
2983.6367
3008.6961
3018.2481
3026.7423
3032.7437
3074.1621
3076.8238
3083.4186
3091.1709
3100.3378
3121.4293
3144.9247
3167.2641
3548.6700
3568.9711
3696.7944
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0390
-5.4239
1.5512
5.9986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.5440
-107.5403
-121.0786
-11.8265
-1.8432
1.6440
Report data
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