GENERAL INFO

Title: 000264295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
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: -551.634460458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7193 1.8064 0.2118 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2023 -60.0644 -73.0375 1.8846 0.3166 0.3843

JOB |

Energies

Energy Value Units
SCF Done: -551.634455025 Eh
Zero-point correction 0.140359 Eh
Thermal correction to Energy 0.149251 Eh
Thermal correction to Enthalpy 0.150195 Eh
Thermal correction to Gibbs Free Energy 0.106545 Eh
Sum of electronic and zero-point Energies -551.494096 Eh
Sum of electronic and thermal Energies -551.485204 Eh
Sum of electronic and thermal Enthalpies -551.484260 Eh
Sum of electronic and thermal Free Energies -551.527910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8358 1.5579 0.0018 4.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2975 -59.6468 -73.0289 0.7819 0.0085 0.0044

Report data Creative Commons License
This HTML file Creative Commons License