GENERAL INFO
Title:
000065619
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38483
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 25 N 5 O 2
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:
-1237.81068094
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.8510
-0.1126
-1.3560
11.9289
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.3724
-149.5036
-163.4910
12.0760
-8.3316
-2.1022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1237.81073944
Eh
Zero-point correction
0.429171
Eh
Thermal correction to Energy
0.456234
Eh
Thermal correction to Enthalpy
0.457178
Eh
Thermal correction to Gibbs Free Energy
0.369574
Eh
Sum of electronic and zero-point Energies
-1237.381569
Eh
Sum of electronic and thermal Energies
-1237.354505
Eh
Sum of electronic and thermal Enthalpies
-1237.353561
Eh
Sum of electronic and thermal Free Energies
-1237.441165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5868
27.4473
27.8553
32.0718
40.3520
46.5996
54.2342
74.3801
82.4206
94.3134
135.0599
138.6996
147.0386
160.2182
165.3515
175.6852
207.2029
208.2551
224.2779
238.0489
252.4670
269.0058
274.2425
279.8279
295.3049
312.5933
324.5551
342.9068
365.5832
379.9478
386.1324
408.6505
419.0437
428.9260
446.7564
470.7225
496.6770
512.4393
533.5338
577.4445
601.2939
609.6732
614.6961
617.7966
629.4752
675.4190
680.9748
696.8720
703.9750
722.4301
739.7241
746.8807
768.0774
780.3162
818.1255
828.5370
843.6513
846.4979
889.8010
910.3625
915.9975
926.4875
934.7994
938.6282
965.2678
972.7875
974.3318
987.0132
992.9066
993.4234
1005.2238
1009.2811
1030.5867
1032.3340
1040.9189
1048.7301
1053.4400
1078.2094
1093.6436
1103.7528
1116.9991
1120.9915
1132.8135
1135.7980
1147.2434
1170.3908
1173.7033
1184.7755
1187.7366
1202.5418
1204.5650
1264.5925
1288.5398
1308.1968
1309.1522
1315.3821
1318.3020
1333.0991
1337.3033
1365.2752
1370.3861
1379.2790
1386.6891
1390.4819
1391.8547
1405.6331
1414.7944
1437.3439
1445.3334
1451.4457
1456.6138
1458.2596
1460.4033
1464.4795
1470.2939
1475.9261
1476.9588
1483.5827
1488.6664
1496.2520
1521.7191
1544.1503
1579.4612
1583.9660
1591.6614
1596.5564
1602.2730
1611.9417
2974.9867
2976.0447
2980.7528
2982.1545
3008.6000
3012.9886
3060.7857
3066.3815
3076.5077
3084.8477
3085.5787
3086.6673
3099.8472
3107.2766
3126.3752
3126.9420
3131.4626
3132.7495
3141.2500
3153.4697
3155.7883
3164.1046
3167.4243
3188.0346
3341.1313
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.6789
-0.9445
2.2391
11.9290
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.3191
-147.7371
-165.2225
-8.2673
-9.4145
1.1918
Report data
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