GENERAL INFO

Title: 000007416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4435
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: -436.211775960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2481 0.0000 -0.0008 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7441 -47.2378 -53.3616 -0.0001 -0.0029 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -436.211775959 Eh
Zero-point correction 0.100196 Eh
Thermal correction to Energy 0.107187 Eh
Thermal correction to Enthalpy 0.108131 Eh
Thermal correction to Gibbs Free Energy 0.068194 Eh
Sum of electronic and zero-point Energies -436.111580 Eh
Sum of electronic and thermal Energies -436.104589 Eh
Sum of electronic and thermal Enthalpies -436.103645 Eh
Sum of electronic and thermal Free Energies -436.143581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2481 0.0000 0.0008 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1941 -47.2378 -53.3616 0.0000 -0.0028 -0.0003

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