GENERAL INFO

Title: 000028505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 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: -607.905210981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8690 -8.2379 -0.0011 10.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5153 -76.6009 -83.2748 -4.0308 0.0014 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -607.905228277 Eh
Zero-point correction 0.162745 Eh
Thermal correction to Energy 0.174577 Eh
Thermal correction to Enthalpy 0.175522 Eh
Thermal correction to Gibbs Free Energy 0.124257 Eh
Sum of electronic and zero-point Energies -607.742483 Eh
Sum of electronic and thermal Energies -607.730651 Eh
Sum of electronic and thermal Enthalpies -607.729707 Eh
Sum of electronic and thermal Free Energies -607.780971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5306 8.4687 0.0011 10.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6351 -76.9708 -83.2752 5.4639 0.0003 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License