GENERAL INFO
Title:
000055264
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37206
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 16 Cl 1 N 3 O 4
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:
-1809.46385175
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2142
4.7566
-0.0505
5.7410
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-245.3211
-184.1440
-187.7611
-7.4039
-4.6609
5.8513
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1809.46387364
Eh
Zero-point correction
0.340623
Eh
Thermal correction to Energy
0.367439
Eh
Thermal correction to Enthalpy
0.368384
Eh
Thermal correction to Gibbs Free Energy
0.279345
Eh
Sum of electronic and zero-point Energies
-1809.123251
Eh
Sum of electronic and thermal Energies
-1809.096434
Eh
Sum of electronic and thermal Enthalpies
-1809.095490
Eh
Sum of electronic and thermal Free Energies
-1809.184529
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6543
16.0886
20.5384
37.0017
43.0909
56.7201
70.1528
78.3963
84.3692
98.3435
106.9258
108.4476
135.4171
139.5651
158.7771
168.0804
181.9314
193.5153
216.7139
234.8477
285.0191
300.2655
305.7764
319.8194
328.7835
341.6442
344.7790
367.0827
389.5790
406.4659
413.5145
415.8200
443.8800
473.8591
479.3584
512.3366
523.9680
537.1684
555.9470
576.6163
595.0744
626.3439
630.3987
637.2466
649.6138
665.7123
678.7773
680.9346
691.9397
718.5509
739.5179
755.2023
758.1367
759.6182
762.1571
806.7638
825.6616
830.3043
833.7740
839.4495
849.8066
864.7168
871.5519
878.0350
887.2073
887.8756
921.8944
953.2437
967.7813
972.7841
976.7278
992.6032
1005.7483
1007.0175
1013.7693
1041.5592
1067.3606
1084.7886
1091.3071
1102.9738
1114.9771
1125.6255
1129.9533
1147.9603
1148.9503
1185.0467
1193.4103
1235.2239
1245.3846
1254.4070
1261.7230
1265.4454
1283.4543
1306.4657
1313.7512
1333.3037
1360.9075
1372.2139
1393.5279
1419.1691
1422.9283
1424.6108
1427.2757
1451.8394
1464.4153
1487.9609
1501.7360
1503.8252
1507.4018
1512.2342
1564.4343
1584.1014
1593.9672
1605.0469
1614.5606
1623.5282
1625.7582
1632.9425
1659.0861
3003.5895
3104.7174
3113.8487
3130.6508
3140.2383
3147.3339
3158.3722
3158.3935
3170.9851
3172.9218
3179.6912
3180.8964
3182.5634
3202.1788
3233.7137
3529.3549
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0228
4.8754
0.2218
5.7407
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-245.5764
-185.4238
-188.2198
4.6272
-5.1769
-5.9998
Report data
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