GENERAL INFO
Title:
000058672
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38230
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 20 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:
-1655.81620888
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.2590
3.3879
2.3213
8.3402
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.5618
-194.2558
-166.1113
1.1333
-0.0314
-11.0296
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1655.81613738
Eh
Zero-point correction
0.366630
Eh
Thermal correction to Energy
0.389942
Eh
Thermal correction to Enthalpy
0.390886
Eh
Thermal correction to Gibbs Free Energy
0.311896
Eh
Sum of electronic and zero-point Energies
-1655.449508
Eh
Sum of electronic and thermal Energies
-1655.426195
Eh
Sum of electronic and thermal Enthalpies
-1655.425251
Eh
Sum of electronic and thermal Free Energies
-1655.504241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0006
25.2840
32.5618
43.6752
63.4032
72.4063
93.4119
110.5735
121.4622
131.1054
146.2321
150.2316
201.5140
236.5317
237.8917
248.2897
267.0050
273.5681
284.0615
308.6683
326.0896
338.1068
364.0695
372.6027
380.3677
402.8192
427.4203
440.3043
450.2074
451.4022
464.8927
494.4468
510.3438
527.5812
546.2515
568.4049
575.5088
608.7437
613.8831
642.9827
655.7426
702.1095
707.1093
740.0354
756.4977
760.9457
770.9440
784.3202
798.4823
799.5274
816.2853
835.1742
846.2494
853.3336
856.0160
897.9759
900.4514
904.9901
915.5165
952.2987
973.7559
982.2461
988.6107
999.5451
1033.4405
1049.8331
1061.2213
1072.0891
1078.9910
1092.8044
1107.0208
1113.1066
1121.6435
1145.8759
1151.0723
1171.3672
1176.2393
1185.6379
1218.2220
1236.6639
1248.9781
1261.4485
1268.3916
1269.5394
1285.3952
1288.5201
1289.1464
1303.8029
1326.3433
1332.6570
1336.4809
1340.1776
1343.5123
1347.6788
1359.4866
1360.9397
1363.5231
1383.1628
1387.8179
1424.8161
1445.1667
1450.8780
1457.5868
1460.8351
1462.3239
1466.6887
1469.5932
1477.8842
1484.7856
1493.9983
1538.9489
1552.2463
1605.7550
1631.8446
1637.7281
2853.4229
2861.2763
2918.6038
2938.6489
2972.6224
2978.2719
2979.1922
3024.3479
3031.1655
3037.0095
3039.0405
3041.7423
3042.0457
3051.7564
3103.2658
3117.5732
3137.2452
3168.0064
3188.9039
3508.9074
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9336
2.1506
-1.4099
8.3400
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.8052
-197.1199
-162.7085
6.5343
-1.3804
3.8711
Report data
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