GENERAL INFO

Title: 000070382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.072568650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7181 -3.8741 0.0049 6.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8299 -94.2672 -101.9707 -12.7833 0.0148 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -743.072558348 Eh
Zero-point correction 0.192783 Eh
Thermal correction to Energy 0.204237 Eh
Thermal correction to Enthalpy 0.205182 Eh
Thermal correction to Gibbs Free Energy 0.155070 Eh
Sum of electronic and zero-point Energies -742.879775 Eh
Sum of electronic and thermal Energies -742.868321 Eh
Sum of electronic and thermal Enthalpies -742.867377 Eh
Sum of electronic and thermal Free Energies -742.917488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0148 3.4823 0.0037 6.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3428 -91.8781 -101.9710 -12.3888 -0.0143 -0.0139

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