GENERAL INFO

Title: 000010256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.514540625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2207 2.8490 -0.0012 5.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7188 -46.5047 -67.8550 -3.3665 0.0093 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -476.514541598 Eh
Zero-point correction 0.136940 Eh
Thermal correction to Energy 0.145257 Eh
Thermal correction to Enthalpy 0.146201 Eh
Thermal correction to Gibbs Free Energy 0.103579 Eh
Sum of electronic and zero-point Energies -476.377602 Eh
Sum of electronic and thermal Energies -476.369284 Eh
Sum of electronic and thermal Enthalpies -476.368340 Eh
Sum of electronic and thermal Free Energies -476.410962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2566 2.7952 -0.0012 5.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5202 -46.4567 -67.8550 -2.9155 0.0092 0.0044

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