GENERAL INFO
Title:
000068671
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43351
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 20 Cl 1 N 1 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:
-1625.39050539
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2158
2.0181
0.8451
3.1140
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.0889
-148.1224
-170.1870
-8.7016
-0.2936
4.8511
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1625.39049256
Eh
Zero-point correction
0.353765
Eh
Thermal correction to Energy
0.378573
Eh
Thermal correction to Enthalpy
0.379517
Eh
Thermal correction to Gibbs Free Energy
0.296937
Eh
Sum of electronic and zero-point Energies
-1625.036728
Eh
Sum of electronic and thermal Energies
-1625.011920
Eh
Sum of electronic and thermal Enthalpies
-1625.010976
Eh
Sum of electronic and thermal Free Energies
-1625.093556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.3091
15.1396
18.5214
39.0642
45.2351
51.4929
66.1447
70.5831
79.9588
94.6680
120.2847
132.1997
136.8464
163.6894
168.1913
203.5847
207.0121
226.7606
233.1458
252.4469
257.4461
279.2861
286.4622
302.7353
323.0141
336.2925
340.4707
370.0602
376.6195
378.4200
416.5169
428.1818
444.9010
462.6660
499.6611
501.3965
529.2504
567.8528
608.7049
624.5105
637.6973
684.2239
694.1748
695.9584
716.6824
719.2845
749.6566
754.8685
804.7071
808.1440
814.4023
822.0857
832.5288
848.8676
875.9975
894.0200
924.2019
933.3389
937.4756
937.8328
953.2598
954.9246
964.0815
988.7388
998.3946
1005.3572
1006.2929
1022.3585
1036.4477
1066.2474
1070.7238
1074.1724
1107.8634
1112.3623
1113.7537
1126.2860
1157.2883
1181.0829
1197.5528
1200.2194
1202.5372
1206.0462
1214.9143
1240.8473
1250.7516
1276.6949
1293.3770
1311.7292
1327.9500
1347.0587
1368.0168
1373.1040
1374.1399
1380.3456
1397.9901
1403.5669
1407.8807
1440.9711
1452.7881
1453.9633
1462.0830
1468.3630
1471.7661
1472.8232
1475.6833
1485.1571
1550.6027
1583.0642
1585.1472
1599.9317
1618.9874
1621.6785
3002.5237
3005.9595
3012.4713
3020.6220
3025.1917
3064.1122
3092.5114
3095.0221
3103.1790
3113.9851
3117.7876
3120.9045
3135.2276
3158.3199
3158.4890
3159.7826
3159.9608
3176.9176
3177.9283
3180.9369
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6297
-1.0034
-1.3327
3.1142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.0232
-157.1658
-165.1534
6.0720
4.2964
9.4558
Report data
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