GENERAL INFO

Title: 000044653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4
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: -763.261693617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3207 0.4456 -0.2733 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9048 -87.0971 -85.2204 8.0996 15.7586 -5.1958

JOB |

Energies

Energy Value Units
SCF Done: -763.261634931 Eh
Zero-point correction 0.275118 Eh
Thermal correction to Energy 0.292509 Eh
Thermal correction to Enthalpy 0.293453 Eh
Thermal correction to Gibbs Free Energy 0.227873 Eh
Sum of electronic and zero-point Energies -762.986517 Eh
Sum of electronic and thermal Energies -762.969126 Eh
Sum of electronic and thermal Enthalpies -762.968182 Eh
Sum of electronic and thermal Free Energies -763.033762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9310 1.0510 0.2171 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8084 -95.1125 -84.4734 4.2795 -1.5106 -16.5351

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