GENERAL INFO

Title: 000001018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -436.292265137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6147 0.7013 0.0019 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3491 -53.4393 -53.1482 -5.1663 0.0061 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -436.292271207 Eh
Zero-point correction 0.100211 Eh
Thermal correction to Energy 0.107450 Eh
Thermal correction to Enthalpy 0.108394 Eh
Thermal correction to Gibbs Free Energy 0.067856 Eh
Sum of electronic and zero-point Energies -436.192060 Eh
Sum of electronic and thermal Energies -436.184821 Eh
Sum of electronic and thermal Enthalpies -436.183877 Eh
Sum of electronic and thermal Free Energies -436.224415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 0.6538 0.0021 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8141 -53.6015 -53.1482 -4.9923 0.0048 0.0023

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