GENERAL INFO
Title:
000053660
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35236
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 24 N 4 O 5
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:
-1255.74167028
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4143
1.2848
3.8726
6.0112
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.2506
-131.0547
-154.2984
13.7550
-0.9715
-1.1193
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1255.74162606
Eh
Zero-point correction
0.398421
Eh
Thermal correction to Energy
0.427321
Eh
Thermal correction to Enthalpy
0.428265
Eh
Thermal correction to Gibbs Free Energy
0.331009
Eh
Sum of electronic and zero-point Energies
-1255.343205
Eh
Sum of electronic and thermal Energies
-1255.314305
Eh
Sum of electronic and thermal Enthalpies
-1255.313361
Eh
Sum of electronic and thermal Free Energies
-1255.410617
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.0255
12.3163
14.9117
22.8613
30.2595
36.6455
38.7685
50.9287
57.6916
62.0585
75.3392
79.0441
83.8120
115.7460
124.9769
126.4383
140.5305
146.9855
166.8650
174.5624
190.6263
227.0140
234.9508
247.4439
249.8001
275.6626
302.3453
312.1883
321.5005
340.6371
349.9788
375.1436
383.0416
383.5734
409.6718
418.2468
468.7815
501.9434
519.9567
536.7719
549.6819
558.0259
589.7977
631.0636
639.1927
667.3571
675.9823
691.6521
754.4622
768.5927
798.4394
798.7761
801.3919
806.8305
824.5485
837.1626
847.5010
877.9719
884.0200
893.6380
898.4124
960.8085
963.9097
1000.9310
1006.5828
1016.2090
1021.4648
1036.8760
1039.6062
1061.4881
1084.3022
1088.9683
1113.4688
1114.2640
1115.8747
1127.1898
1135.5622
1135.7094
1149.2847
1165.5143
1170.5253
1174.1366
1210.8842
1229.3708
1248.8170
1249.3140
1252.0789
1280.5826
1288.5538
1306.1925
1313.0649
1332.5813
1339.5021
1342.1042
1356.5004
1366.4824
1371.5483
1401.7239
1401.7574
1417.0103
1417.5610
1422.5949
1439.8075
1440.5388
1462.4675
1462.6285
1466.1427
1468.5758
1473.2227
1473.4695
1481.6540
1486.2289
1486.3732
1489.2318
1502.8731
1550.0165
1589.7725
1614.4157
1616.7123
1619.4953
2968.8229
2973.9734
2986.0014
2996.9209
2997.4601
3011.4446
3013.2052
3024.5105
3043.4217
3063.7006
3070.9889
3072.9580
3087.3853
3093.5510
3094.1504
3110.1778
3110.2271
3117.0495
3122.7089
3125.2938
3149.1517
3159.7118
3171.7701
3555.8234
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9916
-2.6031
-3.6625
6.0102
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7108
-136.7765
-155.4825
-5.7799
-0.0722
-3.2758
Report data
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