GENERAL INFO

Title: 000219973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO8
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: -1121.35565860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 -0.9654 4.2215 5.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7556 -137.7063 -123.4761 -14.2710 13.1038 -1.4902

JOB |

Energies

Energy Value Units
SCF Done: -1121.35573622 Eh
Zero-point correction 0.270781 Eh
Thermal correction to Energy 0.290655 Eh
Thermal correction to Enthalpy 0.291599 Eh
Thermal correction to Gibbs Free Energy 0.220623 Eh
Sum of electronic and zero-point Energies -1121.084955 Eh
Sum of electronic and thermal Energies -1121.065081 Eh
Sum of electronic and thermal Enthalpies -1121.064137 Eh
Sum of electronic and thermal Free Energies -1121.135113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3967 -2.1827 -3.9262 5.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4822 -134.3679 -124.2870 18.0763 9.6956 5.7764

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