GENERAL INFO
Title:
000109782
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85102
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 26 Cl 1 N 5 O 5
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:
-1923.72944574
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.3090
2.1382
0.5308
14.4776
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-216.9134
-174.8453
-193.4874
26.6546
-5.6906
0.4636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1923.72945475
Eh
Zero-point correction
0.452163
Eh
Thermal correction to Energy
0.484224
Eh
Thermal correction to Enthalpy
0.485168
Eh
Thermal correction to Gibbs Free Energy
0.384355
Eh
Sum of electronic and zero-point Energies
-1923.277291
Eh
Sum of electronic and thermal Energies
-1923.245230
Eh
Sum of electronic and thermal Enthalpies
-1923.244286
Eh
Sum of electronic and thermal Free Energies
-1923.345100
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.4341
12.5619
16.9328
24.1655
30.9899
33.4066
52.2268
55.0694
60.5193
64.4222
68.3042
84.5778
87.3919
96.2762
108.3682
116.9021
129.8150
139.2924
149.9717
161.9770
165.4691
173.2853
190.8950
201.9094
215.2538
231.2162
233.5990
241.8622
248.7055
269.8454
298.0082
305.9856
309.9316
324.9768
343.8167
360.4934
377.0771
385.7709
408.3321
416.3597
435.3217
455.3389
471.4450
490.0348
497.5620
514.7248
535.9067
539.7390
556.9913
586.1772
607.7923
633.8709
637.5347
672.0295
680.1654
687.4268
695.7904
707.2171
738.3016
754.3384
780.2974
784.3968
792.4499
795.9377
813.9678
816.8176
829.1186
839.8577
853.2876
856.7482
870.9686
893.1357
894.9967
919.4678
923.7933
926.4826
956.1170
969.9731
983.9376
993.1907
1017.1559
1021.2256
1024.4653
1044.2123
1072.9485
1075.6282
1082.7618
1092.1902
1095.1972
1099.9591
1113.2953
1125.9763
1129.3803
1141.0481
1156.0396
1169.9599
1190.3496
1192.1591
1201.1757
1208.7380
1215.8103
1238.9969
1253.0239
1261.8577
1278.7198
1284.4118
1289.1255
1307.9263
1325.7062
1337.6120
1337.8008
1347.5741
1348.4616
1366.6048
1378.6490
1387.4651
1389.9333
1390.0828
1394.5292
1395.4875
1406.3569
1420.0218
1431.6398
1445.4560
1459.0196
1465.7088
1467.3399
1468.7978
1476.0200
1479.5085
1480.2134
1483.7322
1492.8643
1494.0668
1505.2444
1507.2349
1526.1269
1551.5064
1562.0335
1589.3444
1627.5105
1642.5456
2912.5131
2920.8163
2964.4444
2980.0667
2988.7718
2990.3160
2995.7174
3005.1277
3010.2503
3037.8464
3055.9414
3060.8771
3086.9612
3087.1848
3093.4477
3096.7748
3102.5779
3103.1432
3122.7081
3158.3390
3167.5579
3178.9931
3187.8358
3190.1174
3201.5657
3422.3692
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.4129
-1.0294
0.8881
14.4768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.8765
-166.4704
-193.2249
13.0280
-0.1061
2.9803
Report data
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