GENERAL INFO

Title: 000024358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16727
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: -436.269614827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4447 -1.1062 0.0003 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9410 -54.7982 -53.2229 -11.4931 -0.0014 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -436.269584724 Eh
Zero-point correction 0.098503 Eh
Thermal correction to Energy 0.106201 Eh
Thermal correction to Enthalpy 0.107146 Eh
Thermal correction to Gibbs Free Energy 0.066217 Eh
Sum of electronic and zero-point Energies -436.171082 Eh
Sum of electronic and thermal Energies -436.163383 Eh
Sum of electronic and thermal Enthalpies -436.162439 Eh
Sum of electronic and thermal Free Energies -436.203368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5795 0.9032 -0.0003 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8451 -57.7572 -53.2226 10.3349 0.0013 0.0008

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