GENERAL INFO

Title: 000148963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -800.591642916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5672 5.7537 0.0000 6.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6946 -102.7682 -116.5524 6.5922 -0.0026 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -800.591643618 Eh
Zero-point correction 0.239488 Eh
Thermal correction to Energy 0.253844 Eh
Thermal correction to Enthalpy 0.254788 Eh
Thermal correction to Gibbs Free Energy 0.198359 Eh
Sum of electronic and zero-point Energies -800.352155 Eh
Sum of electronic and thermal Energies -800.337800 Eh
Sum of electronic and thermal Enthalpies -800.336856 Eh
Sum of electronic and thermal Free Energies -800.393284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3908 5.8292 0.0000 6.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9009 -103.0013 -116.5528 6.5941 -0.0021 -0.0028

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