GENERAL INFO

Title: 000200631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -590.914908376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7906 -4.9879 0.2645 6.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4772 -60.1552 -79.4469 2.4745 -0.5452 -0.2090

JOB |

Energies

Energy Value Units
SCF Done: -590.914911795 Eh
Zero-point correction 0.168853 Eh
Thermal correction to Energy 0.179620 Eh
Thermal correction to Enthalpy 0.180564 Eh
Thermal correction to Gibbs Free Energy 0.131746 Eh
Sum of electronic and zero-point Energies -590.746059 Eh
Sum of electronic and thermal Energies -590.735291 Eh
Sum of electronic and thermal Enthalpies -590.734347 Eh
Sum of electronic and thermal Free Energies -590.783166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8314 4.9555 0.0117 6.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1422 -60.3197 -79.4245 1.6642 0.0761 -0.0231

Report data Creative Commons License
This HTML file Creative Commons License