GENERAL INFO

Title: 000055847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 3
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: -629.213875364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5666 3.4564 -0.1285 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1581 -74.3032 -79.6541 -0.1392 -1.0022 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -629.213862437 Eh
Zero-point correction 0.188608 Eh
Thermal correction to Energy 0.201209 Eh
Thermal correction to Enthalpy 0.202153 Eh
Thermal correction to Gibbs Free Energy 0.148922 Eh
Sum of electronic and zero-point Energies -629.025254 Eh
Sum of electronic and thermal Energies -629.012653 Eh
Sum of electronic and thermal Enthalpies -629.011709 Eh
Sum of electronic and thermal Free Energies -629.064941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5364 -3.4724 0.0110 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1775 -74.2837 -79.7132 0.0599 0.0310 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License