GENERAL INFO
Title:
000113862
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87387
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 9 Cl 1 N 4 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:
-1592.48070500
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2719
-1.0504
-0.8272
4.4763
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-192.1103
-150.0803
-142.6150
-19.0183
-3.0129
4.1100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1592.48070374
Eh
Zero-point correction
0.218139
Eh
Thermal correction to Energy
0.238634
Eh
Thermal correction to Enthalpy
0.239578
Eh
Thermal correction to Gibbs Free Energy
0.165543
Eh
Sum of electronic and zero-point Energies
-1592.262565
Eh
Sum of electronic and thermal Energies
-1592.242070
Eh
Sum of electronic and thermal Enthalpies
-1592.241126
Eh
Sum of electronic and thermal Free Energies
-1592.315161
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5466
25.4249
32.2366
41.6558
57.0914
82.1454
83.3763
130.2525
134.3902
153.1596
167.7909
176.4017
181.8749
212.8831
235.9785
250.2760
289.3685
303.6031
305.8634
367.0625
377.5255
398.5109
412.2357
436.3244
449.0486
462.9477
526.1500
543.5526
563.0510
585.0243
591.6924
624.3848
649.1848
652.1003
678.0125
681.0106
686.2225
703.5078
732.2390
737.5076
785.9090
801.3000
828.5031
876.3332
896.2073
904.0385
911.1637
916.0980
921.5334
945.5860
973.8416
976.8884
985.2180
997.0957
1020.7440
1071.5829
1082.6810
1112.2727
1133.3373
1163.8143
1164.7875
1166.1819
1183.6822
1187.1788
1201.1811
1222.4307
1261.6582
1297.5091
1317.2117
1339.2449
1344.7702
1367.3745
1379.5681
1379.9387
1429.4503
1451.2689
1471.6188
1496.1219
1551.1679
1579.6953
1581.6049
1605.3439
1660.1794
1719.1002
2995.9433
3054.2234
3060.6403
3153.4939
3179.4065
3199.7563
3203.7526
3241.5265
3260.1735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2290
1.2235
0.8101
4.4763
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.2021
-148.1556
-142.9858
18.0605
1.3436
4.8708
Report data
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