GENERAL INFO
Title:
000053695
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35210
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 N 5 O 1
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1084.59329262
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9771
-4.0037
-2.3657
5.0532
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.2851
-77.8056
-127.9272
6.4961
-11.1534
-2.2320
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1084.59325505
Eh
Zero-point correction
0.387146
Eh
Thermal correction to Energy
0.409740
Eh
Thermal correction to Enthalpy
0.410684
Eh
Thermal correction to Gibbs Free Energy
0.332994
Eh
Sum of electronic and zero-point Energies
-1084.206110
Eh
Sum of electronic and thermal Energies
-1084.183515
Eh
Sum of electronic and thermal Enthalpies
-1084.182571
Eh
Sum of electronic and thermal Free Energies
-1084.260261
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7172
24.5723
28.3850
52.5089
57.3835
71.1754
75.5428
91.6725
106.4004
111.4352
135.2829
143.7036
172.5685
193.0580
209.3439
256.2740
284.7331
287.3836
293.6823
309.5462
325.0577
355.2572
376.3761
384.8284
400.6151
413.1053
434.1225
503.9000
540.5673
550.0083
556.7487
558.3968
569.9374
576.8612
611.6407
621.1167
639.1143
681.3384
685.0988
696.5263
715.1145
738.9163
753.7013
763.3340
780.9180
796.3893
802.3019
823.4314
862.1117
868.7479
873.7381
885.0610
887.8166
932.2311
945.7163
955.9655
963.3690
966.2110
978.9002
986.1946
1002.7825
1004.8315
1009.0057
1015.0200
1024.6343
1042.2636
1061.9497
1084.7975
1096.7107
1109.5416
1123.1438
1138.2192
1152.4995
1175.0724
1179.6841
1193.8603
1200.7853
1212.4543
1218.8433
1224.0549
1241.6169
1265.6240
1269.7885
1277.4786
1287.7644
1308.7183
1310.0362
1314.8307
1324.7646
1331.5476
1347.7935
1358.7376
1380.8057
1408.2019
1412.0287
1412.6370
1424.3825
1427.3223
1451.2360
1458.4022
1467.5396
1485.7997
1487.7857
1490.8231
1508.3989
1515.5620
1538.8871
1542.0837
1572.0316
1581.4791
1586.8245
1627.8351
1676.1561
2940.0173
2996.6383
2999.2641
3015.6631
3020.1254
3022.9840
3079.3102
3095.1844
3097.5163
3111.3221
3120.8107
3130.5360
3140.6198
3144.0355
3155.6211
3163.3923
3174.6826
3183.6883
3474.8614
3590.0287
3608.8814
3623.8248
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9812
-3.9000
2.4407
4.7042
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0053
-78.3323
-129.3917
-5.4424
-9.4974
3.9564
Report data
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