GENERAL INFO

Title: 000268740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NO3
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: -511.438156090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8804 0.8536 -0.0002 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8590 -56.9506 -58.4666 2.1586 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -511.438157810 Eh
Zero-point correction 0.103725 Eh
Thermal correction to Energy 0.112121 Eh
Thermal correction to Enthalpy 0.113065 Eh
Thermal correction to Gibbs Free Energy 0.069987 Eh
Sum of electronic and zero-point Energies -511.334432 Eh
Sum of electronic and thermal Energies -511.326037 Eh
Sum of electronic and thermal Enthalpies -511.325093 Eh
Sum of electronic and thermal Free Energies -511.368171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8775 -0.8633 0.0002 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7829 -56.9848 -58.4666 -2.1213 0.0003 0.0000

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