GENERAL INFO

Title: 000069867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49583
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: -551.690212384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3200 -4.1617 0.0002 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5584 -59.0290 -73.2817 1.1644 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -551.690205866 Eh
Zero-point correction 0.141693 Eh
Thermal correction to Energy 0.150921 Eh
Thermal correction to Enthalpy 0.151865 Eh
Thermal correction to Gibbs Free Energy 0.106978 Eh
Sum of electronic and zero-point Energies -551.548513 Eh
Sum of electronic and thermal Energies -551.539285 Eh
Sum of electronic and thermal Enthalpies -551.538340 Eh
Sum of electronic and thermal Free Energies -551.583228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3761 4.1434 0.0002 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3686 -59.0551 -73.2817 0.8468 -0.0004 0.0002

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