GENERAL INFO

Title: 000007481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4372
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: -513.500638094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9395 0.3304 0.0893 5.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8471 -57.5879 -66.6411 0.9845 0.0610 -0.4831

JOB |

Energies

Energy Value Units
SCF Done: -513.500638713 Eh
Zero-point correction 0.132535 Eh
Thermal correction to Energy 0.141938 Eh
Thermal correction to Enthalpy 0.142882 Eh
Thermal correction to Gibbs Free Energy 0.097116 Eh
Sum of electronic and zero-point Energies -513.368104 Eh
Sum of electronic and thermal Energies -513.358701 Eh
Sum of electronic and thermal Enthalpies -513.357757 Eh
Sum of electronic and thermal Free Energies -513.403523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9359 0.4015 -0.0005 5.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3796 -57.5812 -66.6647 -1.0974 0.0023 -0.0138

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