GENERAL INFO

Title: 000192747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114483
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: -436.265793407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0770 -2.6658 -0.0022 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9337 -40.3560 -52.9979 -2.2270 0.0056 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -436.265796979 Eh
Zero-point correction 0.099138 Eh
Thermal correction to Energy 0.106666 Eh
Thermal correction to Enthalpy 0.107610 Eh
Thermal correction to Gibbs Free Energy 0.067011 Eh
Sum of electronic and zero-point Energies -436.166659 Eh
Sum of electronic and thermal Energies -436.159131 Eh
Sum of electronic and thermal Enthalpies -436.158187 Eh
Sum of electronic and thermal Free Energies -436.198786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 2.6382 -0.0022 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7469 -40.6750 -52.9980 -2.5376 -0.0057 0.0078

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