GENERAL INFO

Title: 000079604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -513.491907002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5221 2.4879 1.3738 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7036 -56.4633 -66.8225 -5.7699 -2.8899 -3.4656

JOB |

Energies

Energy Value Units
SCF Done: -513.491891482 Eh
Zero-point correction 0.132395 Eh
Thermal correction to Energy 0.141664 Eh
Thermal correction to Enthalpy 0.142609 Eh
Thermal correction to Gibbs Free Energy 0.096856 Eh
Sum of electronic and zero-point Energies -513.359497 Eh
Sum of electronic and thermal Energies -513.350227 Eh
Sum of electronic and thermal Enthalpies -513.349283 Eh
Sum of electronic and thermal Free Energies -513.395036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4596 2.7249 -1.0430 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8478 -57.5911 -65.9048 6.2082 -1.9872 4.1807

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