GENERAL INFO

Title: 000075421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -438.458504013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4724 0.9927 -0.0001 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6694 -47.3673 -63.8792 -0.7109 -0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -438.458486019 Eh
Zero-point correction 0.131219 Eh
Thermal correction to Energy 0.138866 Eh
Thermal correction to Enthalpy 0.139810 Eh
Thermal correction to Gibbs Free Energy 0.099304 Eh
Sum of electronic and zero-point Energies -438.327267 Eh
Sum of electronic and thermal Energies -438.319620 Eh
Sum of electronic and thermal Enthalpies -438.318676 Eh
Sum of electronic and thermal Free Energies -438.359182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5420 0.7055 0.0001 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7589 -47.2336 -63.8786 0.3298 -0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License