GENERAL INFO

Title: 000000437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -627.999814444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 0.9960 0.0362 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6312 -89.3870 -75.0743 -6.3990 0.1946 -0.0811

JOB |

Energies

Energy Value Units
SCF Done: -627.999814295 Eh
Zero-point correction 0.164911 Eh
Thermal correction to Energy 0.176132 Eh
Thermal correction to Enthalpy 0.177076 Eh
Thermal correction to Gibbs Free Energy 0.126097 Eh
Sum of electronic and zero-point Energies -627.834903 Eh
Sum of electronic and thermal Energies -627.823683 Eh
Sum of electronic and thermal Enthalpies -627.822738 Eh
Sum of electronic and thermal Free Energies -627.873717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5927 0.9961 0.0403 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4470 -89.3913 -75.0751 -6.5694 0.1642 -0.1422

Report data Creative Commons License
This HTML file Creative Commons License