GENERAL INFO

Title: 000083062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.637871367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0221 -0.0016 -2.0860 5.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7145 -58.8056 -76.9780 0.0049 -2.7641 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -551.637868861 Eh
Zero-point correction 0.136698 Eh
Thermal correction to Energy 0.147025 Eh
Thermal correction to Enthalpy 0.147969 Eh
Thermal correction to Gibbs Free Energy 0.099550 Eh
Sum of electronic and zero-point Energies -551.501171 Eh
Sum of electronic and thermal Energies -551.490844 Eh
Sum of electronic and thermal Enthalpies -551.489899 Eh
Sum of electronic and thermal Free Energies -551.538318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9707 0.0033 -2.2056 5.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7157 -58.8056 -76.7855 0.0093 -2.3269 0.0096

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