GENERAL INFO
Title:
000057598
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35931
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 18 Cl 1 N 5 O 3
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:
-1616.53428047
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.7894
-4.8163
-1.4694
10.1297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.8894
-164.2842
-154.7580
-1.0860
-0.7230
10.7487
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1616.53404675
Eh
Zero-point correction
0.335974
Eh
Thermal correction to Energy
0.358886
Eh
Thermal correction to Enthalpy
0.359830
Eh
Thermal correction to Gibbs Free Energy
0.280703
Eh
Sum of electronic and zero-point Energies
-1616.198073
Eh
Sum of electronic and thermal Energies
-1616.175161
Eh
Sum of electronic and thermal Enthalpies
-1616.174217
Eh
Sum of electronic and thermal Free Energies
-1616.253344
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.4215
11.6723
25.0635
36.3078
41.9945
60.4958
66.7154
72.4015
98.4249
113.3843
136.7467
145.3082
158.1302
178.6718
189.7381
221.3903
232.2843
240.5293
254.2703
270.1970
276.3581
301.9576
334.3038
346.1442
375.2027
381.5817
388.5714
417.8345
453.7301
481.7381
508.1684
521.2082
541.4750
559.8492
576.7325
615.7748
623.7134
629.8099
656.7126
667.5392
681.1186
712.5225
730.4477
732.4437
768.5601
773.9733
794.4609
799.6511
802.0635
830.4975
837.9765
851.5046
873.8373
897.9831
906.9976
917.6106
926.4422
962.5110
965.6541
984.5777
1016.3041
1021.3132
1051.8677
1063.0747
1101.4369
1105.2741
1112.6270
1140.1735
1150.7581
1157.9192
1162.3544
1169.6795
1204.8850
1211.1082
1215.7157
1222.2516
1236.0431
1247.4789
1253.6246
1281.3073
1297.5182
1304.8427
1306.0965
1308.5249
1322.4447
1327.5499
1346.8895
1350.6968
1353.5416
1373.8602
1389.6326
1409.5255
1440.6574
1457.8145
1460.3436
1463.9391
1466.9382
1469.3986
1473.2258
1477.9255
1492.7164
1496.5405
1505.4771
1516.6953
1533.4873
1614.7483
1620.7718
1632.4663
2854.5758
2874.2733
2893.6907
2968.1007
3001.6993
3010.4779
3015.0943
3035.9749
3044.2467
3055.3857
3074.5882
3091.6578
3116.0266
3123.6650
3131.9444
3182.0863
3189.3585
3510.3461
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7188
-9.3920
0.7603
10.1300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.8607
-171.2706
-156.5577
-2.5334
-11.1763
-1.0854
Report data
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