GENERAL INFO

Title: 000074473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -798.476181256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 -0.9349 -0.0052 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1466 -107.6210 -109.1605 4.4852 0.0232 0.0361

JOB |

Energies

Energy Value Units
SCF Done: -798.476233047 Eh
Zero-point correction 0.210350 Eh
Thermal correction to Energy 0.224198 Eh
Thermal correction to Enthalpy 0.225143 Eh
Thermal correction to Gibbs Free Energy 0.170453 Eh
Sum of electronic and zero-point Energies -798.265883 Eh
Sum of electronic and thermal Energies -798.252035 Eh
Sum of electronic and thermal Enthalpies -798.251090 Eh
Sum of electronic and thermal Free Energies -798.305780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6593 -0.9889 -0.0052 1.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9855 -107.9057 -109.1618 2.7240 0.0247 0.0350

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