GENERAL INFO

Title: 000163098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -703.876897437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5919 5.0844 -0.0002 5.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4299 -105.2665 -92.7985 0.4300 -0.0060 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -703.876895684 Eh
Zero-point correction 0.164181 Eh
Thermal correction to Energy 0.175528 Eh
Thermal correction to Enthalpy 0.176472 Eh
Thermal correction to Gibbs Free Energy 0.126331 Eh
Sum of electronic and zero-point Energies -703.712714 Eh
Sum of electronic and thermal Energies -703.701368 Eh
Sum of electronic and thermal Enthalpies -703.700424 Eh
Sum of electronic and thermal Free Energies -703.750565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 -5.0814 0.0002 5.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4358 -105.0463 -92.7985 -0.6086 0.0060 -0.0002

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