GENERAL INFO

Title: 000005922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3972
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: -436.296506036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 -1.3657 -0.0001 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7716 -47.1836 -53.0821 6.3379 -0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -436.296506032 Eh
Zero-point correction 0.100513 Eh
Thermal correction to Energy 0.107717 Eh
Thermal correction to Enthalpy 0.108661 Eh
Thermal correction to Gibbs Free Energy 0.068327 Eh
Sum of electronic and zero-point Energies -436.195993 Eh
Sum of electronic and thermal Energies -436.188789 Eh
Sum of electronic and thermal Enthalpies -436.187845 Eh
Sum of electronic and thermal Free Energies -436.228179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4367 -1.3309 -0.0001 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7193 -47.5533 -53.0821 6.3651 -0.0005 -0.0009

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