GENERAL INFO

Title: 000274408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO2
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: -437.508696198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2486 2.5980 -0.0016 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5604 -48.4926 -55.1270 0.3418 -0.0060 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -437.508692797 Eh
Zero-point correction 0.122595 Eh
Thermal correction to Energy 0.131034 Eh
Thermal correction to Enthalpy 0.131978 Eh
Thermal correction to Gibbs Free Energy 0.089166 Eh
Sum of electronic and zero-point Energies -437.386098 Eh
Sum of electronic and thermal Energies -437.377659 Eh
Sum of electronic and thermal Enthalpies -437.376714 Eh
Sum of electronic and thermal Free Energies -437.419527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1248 -2.7457 0.0016 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3286 -48.4437 -55.1268 0.1120 0.0061 -0.0018

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