GENERAL INFO

Title: 000123210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91500
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: -436.211776063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2482 -0.0003 0.0008 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7484 -47.2379 -53.3617 -0.0006 0.0022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -436.211776063 Eh
Zero-point correction 0.100195 Eh
Thermal correction to Energy 0.107187 Eh
Thermal correction to Enthalpy 0.108131 Eh
Thermal correction to Gibbs Free Energy 0.068193 Eh
Sum of electronic and zero-point Energies -436.111581 Eh
Sum of electronic and thermal Energies -436.104590 Eh
Sum of electronic and thermal Enthalpies -436.103645 Eh
Sum of electronic and thermal Free Energies -436.143583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2482 0.0000 0.0008 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1943 -47.2379 -53.3617 0.0000 0.0020 -0.0002

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