GENERAL INFO
Title:
000125786
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/65836
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 19 N 3 O 4 P 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:
-1235.44275499
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0082
-6.8643
-4.5408
15.3932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.6611
-86.6772
-114.1560
17.6393
9.6210
-7.5440
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1235.44268116
Eh
Zero-point correction
0.302187
Eh
Thermal correction to Energy
0.324052
Eh
Thermal correction to Enthalpy
0.324996
Eh
Thermal correction to Gibbs Free Energy
0.246737
Eh
Sum of electronic and zero-point Energies
-1235.140494
Eh
Sum of electronic and thermal Energies
-1235.118629
Eh
Sum of electronic and thermal Enthalpies
-1235.117685
Eh
Sum of electronic and thermal Free Energies
-1235.195944
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.5135
16.7892
27.9690
31.6751
36.8176
74.3781
80.3253
87.6209
125.3065
156.7130
172.1602
181.3209
194.0564
200.0348
218.7725
229.4592
257.7780
269.8282
273.0146
301.1165
331.3711
340.1591
342.3222
353.8818
379.5001
413.1873
415.5944
435.3846
451.8996
479.2754
496.8387
505.5554
559.2911
608.5139
634.2386
664.9242
707.9924
726.1081
742.3917
773.0290
804.7375
831.0400
839.1439
844.1141
878.5499
923.7179
929.2092
939.3426
979.1588
980.9758
994.5943
1000.0099
1017.1603
1046.1557
1054.6979
1061.2539
1089.1873
1103.6491
1116.9714
1127.3359
1138.2735
1167.8913
1193.9094
1195.6159
1218.3174
1253.4647
1265.2452
1285.4851
1316.5461
1343.2882
1344.6268
1387.9053
1393.2929
1421.3822
1424.6319
1427.6589
1448.1600
1454.4440
1457.1506
1462.7287
1465.6717
1469.8817
1473.3281
1476.5866
1486.6797
1488.8723
1500.4013
1581.7827
1599.7666
3020.0130
3022.8724
3025.3191
3029.4193
3034.4712
3089.2230
3114.1653
3137.0764
3140.1765
3142.9058
3145.6854
3147.1403
3150.3575
3153.1575
3154.0137
3166.3644
3173.5382
3195.8054
3599.1562
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2233
12.6784
2.1994
14.2936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5486
-70.4211
-113.3251
-12.3762
-6.0329
-9.8580
Report data
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