GENERAL INFO

Title: 000079791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51059
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: -551.638423461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 2.3008 -0.4084 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7617 -84.3359 -70.4233 -0.6423 1.3311 1.9964

JOB |

Energies

Energy Value Units
SCF Done: -551.638460152 Eh
Zero-point correction 0.137092 Eh
Thermal correction to Energy 0.148171 Eh
Thermal correction to Enthalpy 0.149115 Eh
Thermal correction to Gibbs Free Energy 0.098666 Eh
Sum of electronic and zero-point Energies -551.501368 Eh
Sum of electronic and thermal Energies -551.490289 Eh
Sum of electronic and thermal Enthalpies -551.489345 Eh
Sum of electronic and thermal Free Energies -551.539794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 -2.6084 0.0065 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0921 -82.5913 -70.2210 9.3403 0.0186 -0.0018

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