GENERAL INFO

Title: 000080222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50769
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: -476.489050821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3866 -5.5263 -0.0021 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3324 -64.7761 -64.9138 1.0764 -0.0018 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -476.489052945 Eh
Zero-point correction 0.133416 Eh
Thermal correction to Energy 0.143233 Eh
Thermal correction to Enthalpy 0.144178 Eh
Thermal correction to Gibbs Free Energy 0.097659 Eh
Sum of electronic and zero-point Energies -476.355637 Eh
Sum of electronic and thermal Energies -476.345820 Eh
Sum of electronic and thermal Enthalpies -476.344875 Eh
Sum of electronic and thermal Free Energies -476.391394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2840 5.5879 -0.0002 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2141 -64.9787 -64.9138 -2.0486 0.0033 0.0006

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