GENERAL INFO

Title: 000013394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 1
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: -399.177675134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5656 -2.3282 -0.0003 6.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2097 -48.9617 -54.6422 -1.5007 0.0010 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -399.177666107 Eh
Zero-point correction 0.100655 Eh
Thermal correction to Energy 0.108065 Eh
Thermal correction to Enthalpy 0.109009 Eh
Thermal correction to Gibbs Free Energy 0.068760 Eh
Sum of electronic and zero-point Energies -399.077011 Eh
Sum of electronic and thermal Energies -399.069601 Eh
Sum of electronic and thermal Enthalpies -399.068657 Eh
Sum of electronic and thermal Free Energies -399.108906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4670 2.5510 0.0003 6.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3774 -49.0527 -54.6420 1.9686 -0.0005 0.0010

Report data Creative Commons License
This HTML file Creative Commons License