GENERAL INFO

Title: 000078178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.601530689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1477 3.0357 -1.0796 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3584 -72.6443 -68.8584 -15.9626 7.5048 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -551.601521611 Eh
Zero-point correction 0.138587 Eh
Thermal correction to Energy 0.148780 Eh
Thermal correction to Enthalpy 0.149724 Eh
Thermal correction to Gibbs Free Energy 0.100634 Eh
Sum of electronic and zero-point Energies -551.462934 Eh
Sum of electronic and thermal Energies -551.452742 Eh
Sum of electronic and thermal Enthalpies -551.451798 Eh
Sum of electronic and thermal Free Energies -551.500887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 3.0003 0.6648 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9062 -69.0447 -69.8775 17.1422 4.7271 -0.9619

Report data Creative Commons License
This HTML file Creative Commons License