GENERAL INFO

Title: 000078410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -515.160319925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2927 3.1415 0.0313 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4718 -45.8720 -62.8097 4.4516 -0.1220 0.0680

JOB |

Energies

Energy Value Units
SCF Done: -515.160321122 Eh
Zero-point correction 0.168406 Eh
Thermal correction to Energy 0.178587 Eh
Thermal correction to Enthalpy 0.179531 Eh
Thermal correction to Gibbs Free Energy 0.131811 Eh
Sum of electronic and zero-point Energies -514.991915 Eh
Sum of electronic and thermal Energies -514.981734 Eh
Sum of electronic and thermal Enthalpies -514.980790 Eh
Sum of electronic and thermal Free Energies -515.028510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5957 -2.6575 0.0420 7.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9002 -46.2152 -62.8093 5.1402 0.1477 -0.0796

Report data Creative Commons License
This HTML file Creative Commons License