GENERAL INFO

Title: 000005766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 2
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: -550.435724514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1780 -1.3194 -0.0013 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3312 -81.6425 -68.4209 6.2642 -0.0011 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -550.435724815 Eh
Zero-point correction 0.117480 Eh
Thermal correction to Energy 0.126260 Eh
Thermal correction to Enthalpy 0.127204 Eh
Thermal correction to Gibbs Free Energy 0.083253 Eh
Sum of electronic and zero-point Energies -550.318244 Eh
Sum of electronic and thermal Energies -550.309465 Eh
Sum of electronic and thermal Enthalpies -550.308520 Eh
Sum of electronic and thermal Free Energies -550.352472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1385 1.3536 -0.0013 1.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0140 -82.0125 -68.4209 5.7410 0.0007 0.0014

Report data Creative Commons License
This HTML file Creative Commons License