GENERAL INFO
Title:
000058680
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38199
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 17 Cl 2 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:
-2037.86445553
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5974
-9.1288
-0.0488
9.2676
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-206.8452
-161.8473
-164.3528
7.3424
0.6997
-0.3232
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2037.86454608
Eh
Zero-point correction
0.320905
Eh
Thermal correction to Energy
0.345025
Eh
Thermal correction to Enthalpy
0.345969
Eh
Thermal correction to Gibbs Free Energy
0.266174
Eh
Sum of electronic and zero-point Energies
-2037.543641
Eh
Sum of electronic and thermal Energies
-2037.519521
Eh
Sum of electronic and thermal Enthalpies
-2037.518577
Eh
Sum of electronic and thermal Free Energies
-2037.598372
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.3716
36.0734
44.7083
53.1442
58.0157
80.0019
85.1770
111.8655
114.6373
131.2924
150.7683
154.5179
166.3760
180.8514
184.6552
193.9730
200.6274
239.2781
260.7000
266.7658
278.1111
290.5598
312.6068
336.7817
346.1030
372.8275
376.3598
385.3449
427.0020
440.1134
452.7736
462.8389
479.1886
492.2704
539.3291
545.7907
557.7306
581.0392
624.9459
631.7522
654.5282
688.0196
691.2700
708.2082
716.0717
755.7691
757.5096
775.2277
783.6071
794.8030
796.3510
804.7122
814.4687
855.5460
876.8164
905.7173
943.0864
952.0374
973.8330
1003.6935
1015.9313
1030.9568
1048.6917
1061.6024
1076.0248
1079.7344
1107.3815
1110.6211
1144.0216
1153.9704
1171.4344
1179.4810
1192.4343
1224.0972
1235.0449
1239.0238
1250.6932
1274.3615
1281.1065
1292.7061
1312.2940
1325.2551
1332.5228
1341.4344
1354.1905
1359.0621
1360.6328
1380.3302
1381.5552
1404.9020
1417.4720
1431.6120
1435.5549
1453.1722
1465.1229
1468.2787
1470.1964
1474.6096
1479.8531
1483.1980
1490.0153
1525.0298
1542.0705
1589.4207
1603.5518
1637.3070
2857.4318
2876.4480
2897.7781
2958.0956
2999.8839
3002.1550
3030.2702
3039.7809
3044.5102
3063.3339
3073.9096
3092.1293
3105.8732
3168.5834
3192.9459
3338.9217
3507.5934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4309
-8.9424
0.0451
9.2670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.1058
-163.1036
-164.3485
5.7798
-0.6136
-0.3230
Report data
This HTML file