GENERAL INFO

Title: 000210830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO2
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: -474.311852445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7912 -2.2486 -0.0002 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8589 -55.5702 -59.9294 9.5251 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -474.311852633 Eh
Zero-point correction 0.106420 Eh
Thermal correction to Energy 0.113974 Eh
Thermal correction to Enthalpy 0.114918 Eh
Thermal correction to Gibbs Free Energy 0.074136 Eh
Sum of electronic and zero-point Energies -474.205432 Eh
Sum of electronic and thermal Energies -474.197879 Eh
Sum of electronic and thermal Enthalpies -474.196935 Eh
Sum of electronic and thermal Free Energies -474.237717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7903 -2.2496 0.0002 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5478 -55.6247 -59.9294 -9.4304 -0.0003 -0.0009

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