GENERAL INFO

Title: 000079443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51345
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: -513.583210577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5802 -1.3657 -0.0632 4.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1230 -55.8411 -65.6115 7.7170 -1.2133 -0.6756

JOB |

Energies

Energy Value Units
SCF Done: -513.583216806 Eh
Zero-point correction 0.132709 Eh
Thermal correction to Energy 0.141975 Eh
Thermal correction to Enthalpy 0.142919 Eh
Thermal correction to Gibbs Free Energy 0.097724 Eh
Sum of electronic and zero-point Energies -513.450508 Eh
Sum of electronic and thermal Energies -513.441242 Eh
Sum of electronic and thermal Enthalpies -513.440297 Eh
Sum of electronic and thermal Free Energies -513.485492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6073 -1.2722 0.0190 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2098 -56.1634 -65.6268 -7.9264 -0.0807 -0.0042

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