GENERAL INFO

Title: 000156519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -723.248776178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5717 -0.1206 0.0002 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1391 -89.0628 -103.7341 3.9674 -0.0005 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -723.248776006 Eh
Zero-point correction 0.203937 Eh
Thermal correction to Energy 0.216819 Eh
Thermal correction to Enthalpy 0.217763 Eh
Thermal correction to Gibbs Free Energy 0.162717 Eh
Sum of electronic and zero-point Energies -723.044839 Eh
Sum of electronic and thermal Energies -723.031957 Eh
Sum of electronic and thermal Enthalpies -723.031013 Eh
Sum of electronic and thermal Free Energies -723.086059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 0.1172 0.0003 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1756 -89.0746 -103.7341 3.8614 -0.0001 0.0018

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