GENERAL INFO
Title:
000063805
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40444
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 17 Cl 1 N 4 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:
-1639.34679839
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1580
-3.9407
0.9296
5.1348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.0828
-177.4389
-171.8236
3.9655
5.3942
0.8856
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1639.34679716
Eh
Zero-point correction
0.348220
Eh
Thermal correction to Energy
0.370495
Eh
Thermal correction to Enthalpy
0.371439
Eh
Thermal correction to Gibbs Free Energy
0.294604
Eh
Sum of electronic and zero-point Energies
-1638.998577
Eh
Sum of electronic and thermal Energies
-1638.976302
Eh
Sum of electronic and thermal Enthalpies
-1638.975358
Eh
Sum of electronic and thermal Free Energies
-1639.052193
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.5342
17.6420
25.1699
39.7105
46.9635
51.5803
57.0043
91.2274
114.3264
116.4029
142.9143
192.4695
192.8259
213.7811
241.5116
268.3458
277.9383
287.5122
300.3717
326.9492
343.5476
361.2742
377.6004
399.4115
407.0994
431.5977
453.0465
462.3200
472.9371
494.3903
510.3478
539.2526
567.3437
574.7172
592.8966
611.6485
625.7428
641.1515
665.1478
670.9093
677.0697
679.4647
687.8065
702.8779
710.8333
733.0454
758.9113
772.3149
779.9713
785.5402
796.4507
818.9947
825.0543
850.7624
853.0050
866.3500
881.0929
898.4971
899.0604
937.5601
951.3762
960.9880
966.8295
981.8125
985.9595
988.9662
993.2983
1004.8793
1005.0303
1010.3244
1024.4815
1028.9863
1047.1205
1080.4324
1092.7337
1103.6187
1117.8198
1150.4544
1170.9709
1174.6432
1190.3338
1196.6976
1207.8898
1218.4627
1226.6518
1253.9281
1261.0354
1268.8897
1275.0050
1295.4449
1300.4696
1315.1837
1338.8774
1359.6948
1369.9654
1372.3848
1389.0725
1392.9896
1429.6038
1445.6246
1450.4787
1455.3066
1457.9726
1463.2799
1469.0007
1482.6039
1530.4000
1538.5703
1563.3998
1582.3281
1587.0283
1607.2922
1610.2198
1620.6692
1630.8266
3006.1316
3060.0176
3093.4561
3126.2882
3130.7346
3137.2240
3137.3762
3148.6688
3151.6661
3159.5086
3162.5445
3166.0430
3169.0907
3171.8620
3175.3752
3182.4608
3552.3520
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6781
4.3447
-0.5601
5.1344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.0645
-178.9649
-172.0169
-2.1841
-6.0842
-0.3672
Report data
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