GENERAL INFO
Title:
000060631
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/45437
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 19 N 1 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:
-1241.90095807
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5705
-7.3586
-2.1951
8.0979
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.4703
-162.9602
-162.7565
3.0942
-5.9377
-8.8831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1241.90087503
Eh
Zero-point correction
0.361680
Eh
Thermal correction to Energy
0.385065
Eh
Thermal correction to Enthalpy
0.386009
Eh
Thermal correction to Gibbs Free Energy
0.307307
Eh
Sum of electronic and zero-point Energies
-1241.539195
Eh
Sum of electronic and thermal Energies
-1241.515810
Eh
Sum of electronic and thermal Enthalpies
-1241.514866
Eh
Sum of electronic and thermal Free Energies
-1241.593568
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.4982
21.0774
28.6266
35.5197
41.6113
54.0445
71.0742
80.1520
106.1986
109.5836
133.2775
140.5239
165.5794
189.6435
205.5030
223.4840
230.0531
255.0353
281.5654
287.3688
301.6733
306.8425
334.6472
379.7070
393.0060
408.2100
417.7202
425.9304
456.2825
469.1224
472.4068
498.8989
510.0778
518.6803
534.2999
569.7303
580.5794
601.2479
624.8369
634.4303
639.8354
677.0076
689.6898
707.2729
724.9556
747.3344
758.2748
766.3905
778.4218
782.3554
803.7825
811.4641
817.0203
824.1006
850.9104
858.0830
872.4925
878.1284
883.5470
954.2654
967.3992
968.4153
974.6323
981.4370
984.2870
986.0512
989.8791
993.7975
1004.3491
1014.9288
1028.5538
1048.2839
1085.7243
1111.8458
1116.0507
1123.8778
1129.4025
1130.5863
1156.1078
1163.5442
1179.3364
1192.0228
1196.0240
1216.4793
1225.6042
1227.6829
1240.9899
1250.2227
1283.2910
1299.0826
1305.4771
1310.3861
1346.1345
1374.3301
1381.1872
1394.9585
1398.2668
1407.1760
1428.0032
1436.2009
1447.2274
1461.2843
1468.2628
1470.6144
1471.0900
1473.4253
1498.0846
1507.0952
1562.8228
1577.9147
1584.0266
1586.9582
1615.0792
1617.4827
1624.3154
1637.6805
2966.7699
2976.9117
3058.1491
3058.8206
3080.9506
3088.5360
3121.8652
3124.7165
3131.9900
3137.5126
3145.2778
3146.4072
3151.0898
3151.3328
3155.0484
3165.5256
3167.5756
3175.5754
3176.2314
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9094
7.4527
-3.0357
8.0984
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.6757
-158.8475
-165.1274
9.9306
3.1159
9.9479
Report data
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