GENERAL INFO

Title: 000227085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2
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: -475.536559663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4560 -1.4629 -0.0002 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2659 -55.0831 -59.0312 7.5457 -0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -475.536562833 Eh
Zero-point correction 0.127883 Eh
Thermal correction to Energy 0.136899 Eh
Thermal correction to Enthalpy 0.137844 Eh
Thermal correction to Gibbs Free Energy 0.093029 Eh
Sum of electronic and zero-point Energies -475.408680 Eh
Sum of electronic and thermal Energies -475.399663 Eh
Sum of electronic and thermal Enthalpies -475.398719 Eh
Sum of electronic and thermal Free Energies -475.443534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4829 -1.4169 -0.0002 2.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6849 -55.4295 -59.0314 7.3247 0.0002 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License