GENERAL INFO
Title:
000059841
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37501
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 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:
-1274.83744855
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4108
0.8930
2.4698
5.1335
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-235.6999
-160.2577
-163.0960
-2.8287
-17.0936
0.0465
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1274.83735166
Eh
Zero-point correction
0.427906
Eh
Thermal correction to Energy
0.454507
Eh
Thermal correction to Enthalpy
0.455451
Eh
Thermal correction to Gibbs Free Energy
0.364902
Eh
Sum of electronic and zero-point Energies
-1274.409446
Eh
Sum of electronic and thermal Energies
-1274.382845
Eh
Sum of electronic and thermal Enthalpies
-1274.381900
Eh
Sum of electronic and thermal Free Energies
-1274.472449
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.3398
8.9993
9.8994
15.4425
26.0036
40.8612
47.1173
50.1230
55.8272
59.1926
61.4652
85.7548
122.4747
147.9050
154.3042
162.7667
170.5247
194.2559
217.8388
230.6303
250.0414
256.9885
261.5021
284.1601
287.0087
316.6234
364.3273
380.3020
397.7217
406.5089
409.3093
439.3825
463.6931
469.9797
472.7802
501.9967
509.4957
519.9946
542.1644
555.7658
567.1086
574.8709
580.0372
611.5021
625.8690
706.9330
715.4021
727.0893
728.9926
729.8732
741.9367
758.0968
768.1079
778.4704
824.4298
839.7765
847.0983
908.8322
911.0265
927.2295
927.7886
942.1297
943.6133
953.9493
954.5218
977.4157
990.6933
1001.0938
1001.2990
1041.5971
1043.4036
1044.2619
1049.5253
1051.5964
1052.0957
1057.5019
1078.9110
1091.1233
1093.6561
1103.7423
1138.9036
1143.0530
1152.6624
1170.3352
1187.6520
1202.0781
1210.9562
1228.2585
1233.3912
1247.9929
1259.1982
1273.7096
1286.4645
1296.4482
1301.0785
1302.2995
1319.0007
1329.2766
1337.8272
1351.5473
1362.0630
1365.6930
1372.0739
1378.4325
1387.7453
1391.7599
1403.3539
1404.0355
1425.1794
1429.1464
1436.8945
1444.2617
1453.7427
1455.4205
1463.1922
1464.0511
1466.2709
1469.0870
1477.8354
1480.3225
1481.8669
1484.5436
1486.4503
1552.0502
1589.4414
1597.7108
1598.2488
1601.7274
2864.5605
2869.8398
2886.6387
2947.5920
2951.5514
2984.7065
2985.8296
3018.6520
3027.1181
3035.3479
3046.3289
3062.5740
3064.3946
3091.4157
3094.0999
3095.4444
3097.9909
3099.0978
3119.4338
3134.9992
3165.1054
3172.6518
3174.5607
3177.1052
3543.5550
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4073
1.3849
2.2388
5.1337
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-235.3860
-160.3043
-162.9760
-6.2551
-16.0747
-0.4858
Report data
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