GENERAL INFO

Title: 000015366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12493
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: -476.470926927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4801 3.6108 0.0000 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8363 -63.2013 -67.8111 -7.3018 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -476.470944582 Eh
Zero-point correction 0.137073 Eh
Thermal correction to Energy 0.144795 Eh
Thermal correction to Enthalpy 0.145739 Eh
Thermal correction to Gibbs Free Energy 0.104616 Eh
Sum of electronic and zero-point Energies -476.333871 Eh
Sum of electronic and thermal Energies -476.326149 Eh
Sum of electronic and thermal Enthalpies -476.325205 Eh
Sum of electronic and thermal Free Energies -476.366329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5435 3.5842 0.0000 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0423 -62.7700 -67.8114 -7.3804 0.0001 0.0001

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