GENERAL INFO

Title: 000118671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -705.091855702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4340 -0.5529 0.0825 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0302 -77.9244 -96.4987 1.0678 -1.5253 0.3887

JOB |

Energies

Energy Value Units
SCF Done: -705.091857995 Eh
Zero-point correction 0.187024 Eh
Thermal correction to Energy 0.198969 Eh
Thermal correction to Enthalpy 0.199913 Eh
Thermal correction to Gibbs Free Energy 0.147973 Eh
Sum of electronic and zero-point Energies -704.904834 Eh
Sum of electronic and thermal Energies -704.892889 Eh
Sum of electronic and thermal Enthalpies -704.891945 Eh
Sum of electronic and thermal Free Energies -704.943885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4285 0.6127 0.0925 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9631 -77.9478 -96.5065 1.4332 1.5268 -0.1418

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