GENERAL INFO

Title: 000118669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92996
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: -551.659387056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0327 -0.0684 0.0823 6.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2552 -58.8892 -72.5080 2.4806 0.6481 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -551.659384616 Eh
Zero-point correction 0.140878 Eh
Thermal correction to Energy 0.150191 Eh
Thermal correction to Enthalpy 0.151136 Eh
Thermal correction to Gibbs Free Energy 0.105372 Eh
Sum of electronic and zero-point Energies -551.518507 Eh
Sum of electronic and thermal Energies -551.509193 Eh
Sum of electronic and thermal Enthalpies -551.508249 Eh
Sum of electronic and thermal Free Energies -551.554013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0333 -0.0162 -0.0625 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6705 -58.8174 -72.5203 -1.9843 -0.7330 -0.3187

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