GENERAL INFO
Title:
000058662
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38235
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 24 Cl 1 N 5 O 2
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:
-1621.09818996
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5454
6.9165
1.5286
7.1044
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.0772
-172.3244
-168.3996
-1.9149
-15.2279
3.6784
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1621.09807503
Eh
Zero-point correction
0.408142
Eh
Thermal correction to Energy
0.434811
Eh
Thermal correction to Enthalpy
0.435756
Eh
Thermal correction to Gibbs Free Energy
0.347918
Eh
Sum of electronic and zero-point Energies
-1620.689933
Eh
Sum of electronic and thermal Energies
-1620.663264
Eh
Sum of electronic and thermal Enthalpies
-1620.662320
Eh
Sum of electronic and thermal Free Energies
-1620.750157
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.5073
15.7036
25.2319
38.6463
48.8301
60.3456
67.5647
79.2152
85.5172
106.6328
127.3485
132.0980
140.3857
151.4041
188.9696
201.1773
210.1848
218.6204
225.6935
239.1071
246.3561
264.4671
280.8277
286.2186
296.3085
302.4128
312.1123
351.2098
371.6860
396.3954
400.3093
419.7432
424.8663
447.6292
462.8948
471.0421
494.0486
515.1466
534.6378
549.6870
557.3893
580.5531
611.0504
644.6756
646.1992
701.9685
704.4950
712.6636
737.7060
766.2991
770.8804
780.2096
788.8186
794.1894
796.1359
801.6314
807.8163
854.1130
879.0850
902.1950
909.1530
913.7264
917.9464
938.3558
948.2090
979.7800
991.7973
1010.3699
1049.2524
1063.4805
1073.0135
1075.4651
1084.2092
1089.5137
1093.7041
1111.7259
1123.7943
1134.7983
1165.0429
1166.9724
1169.3824
1202.0464
1217.3987
1227.7170
1245.5888
1247.0014
1276.1897
1281.2146
1284.4375
1285.0704
1298.0814
1303.7949
1316.1988
1324.4293
1353.3574
1354.0340
1361.3522
1365.9194
1374.2635
1379.7912
1380.9184
1384.9326
1393.3568
1395.8909
1423.5989
1450.5793
1458.1917
1460.6046
1461.2985
1466.3556
1470.6455
1473.5462
1477.4822
1480.4804
1489.5647
1491.0614
1493.1062
1499.9698
1536.1503
1553.6526
1604.3396
1616.6917
1633.8369
2835.6460
2840.9443
2854.3671
2960.7082
2978.3067
2981.8294
2983.8767
2991.0143
3009.2154
3026.1216
3035.8972
3040.5399
3067.1256
3072.2538
3074.6207
3081.8709
3091.7027
3095.7879
3117.7706
3124.5329
3166.2290
3185.8648
3190.7943
3507.4851
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0670
-6.9555
0.9769
7.1044
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.9440
-174.3966
-169.9657
-2.0962
15.4462
-2.9051
Report data
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