GENERAL INFO
Title:
000058660
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38211
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-1617.75208852
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6265
-3.9373
2.7442
8.1819
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.5539
-186.0876
-162.8216
5.0740
-2.5046
13.2222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1617.75211155
Eh
Zero-point correction
0.357823
Eh
Thermal correction to Energy
0.382106
Eh
Thermal correction to Enthalpy
0.383050
Eh
Thermal correction to Gibbs Free Energy
0.302812
Eh
Sum of electronic and zero-point Energies
-1617.394289
Eh
Sum of electronic and thermal Energies
-1617.370005
Eh
Sum of electronic and thermal Enthalpies
-1617.369061
Eh
Sum of electronic and thermal Free Energies
-1617.449300
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3230
36.3391
38.2551
46.5054
66.5934
75.3069
81.2912
95.0877
96.7298
122.0616
135.6578
146.3229
149.4335
196.4593
207.3231
219.4077
237.5788
252.6352
264.7446
276.0638
281.3026
286.7202
321.1344
332.9264
361.7270
375.3814
378.1996
406.3331
432.0531
440.5790
451.0936
455.9874
487.0290
508.9103
516.9327
528.5925
546.0001
569.5127
608.6726
613.5588
642.8527
655.9065
702.3801
707.0709
739.8389
750.5172
760.3590
770.8979
788.3358
796.3356
799.5927
802.5047
817.4358
835.5128
847.3486
894.5823
900.4757
905.3070
920.5659
973.4999
978.9590
988.5167
1000.3894
1049.3004
1053.6701
1061.2097
1072.3298
1075.7532
1084.2827
1085.4964
1112.7030
1120.4498
1163.7898
1172.6394
1176.0986
1197.0638
1219.1326
1235.8086
1245.3451
1267.9775
1275.1610
1284.9214
1290.2589
1294.7311
1304.9603
1331.0839
1344.0034
1353.0472
1359.8810
1362.9185
1364.4732
1375.1370
1388.0547
1390.1931
1393.5404
1425.0062
1446.4370
1461.6173
1465.4444
1469.0610
1469.4797
1478.0918
1478.8011
1484.1846
1486.2030
1490.5145
1494.8360
1538.7292
1552.4503
1605.9940
1632.0190
1637.9139
2879.8544
2886.9529
2913.6659
2946.0455
2980.9279
2984.6370
3028.8022
3038.2395
3038.9170
3053.0787
3077.5339
3079.3319
3080.9004
3085.7291
3106.1178
3120.5736
3125.8842
3170.2562
3188.4505
3508.8909
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.7878
2.1377
1.3136
8.1820
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.0695
-191.8615
-157.4145
-5.9087
-0.9461
-4.5074
Report data
This HTML file