GENERAL INFO

Title: 000130300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -819.691047689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5769 -1.7142 1.3375 5.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7200 -88.7077 -101.8918 -12.1073 -16.1204 5.4222

JOB |

Energies

Energy Value Units
SCF Done: -819.691085808 Eh
Zero-point correction 0.229954 Eh
Thermal correction to Energy 0.246665 Eh
Thermal correction to Enthalpy 0.247609 Eh
Thermal correction to Gibbs Free Energy 0.183014 Eh
Sum of electronic and zero-point Energies -819.461132 Eh
Sum of electronic and thermal Energies -819.444421 Eh
Sum of electronic and thermal Enthalpies -819.443476 Eh
Sum of electronic and thermal Free Energies -819.508072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8249 1.2122 0.6577 5.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0343 -97.2822 -96.3037 -5.6084 20.1943 -4.7658

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