GENERAL INFO

Title: 000024302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16755
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: -551.653659722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2026 -1.7455 0.0003 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2106 -71.5433 -70.2312 8.6919 -0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -551.653660391 Eh
Zero-point correction 0.138938 Eh
Thermal correction to Energy 0.148511 Eh
Thermal correction to Enthalpy 0.149455 Eh
Thermal correction to Gibbs Free Energy 0.103955 Eh
Sum of electronic and zero-point Energies -551.514723 Eh
Sum of electronic and thermal Energies -551.505149 Eh
Sum of electronic and thermal Enthalpies -551.504205 Eh
Sum of electronic and thermal Free Energies -551.549705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1643 1.8141 0.0003 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3827 -71.9195 -70.2311 8.3565 0.0010 -0.0005

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