GENERAL INFO

Title: 000014273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 1
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: -361.116522757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0106 3.1062 -0.0006 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2853 -41.6503 -47.7185 6.1279 -0.0008 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -361.116497062 Eh
Zero-point correction 0.095225 Eh
Thermal correction to Energy 0.101631 Eh
Thermal correction to Enthalpy 0.102576 Eh
Thermal correction to Gibbs Free Energy 0.064383 Eh
Sum of electronic and zero-point Energies -361.021272 Eh
Sum of electronic and thermal Energies -361.014866 Eh
Sum of electronic and thermal Enthalpies -361.013921 Eh
Sum of electronic and thermal Free Energies -361.052114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9032 3.2730 0.0006 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5714 -42.1631 -47.7181 -6.3413 -0.0019 0.0004

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