GENERAL INFO

Title: 000152164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98954
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: -800.624084860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6585 -0.3634 -0.0001 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8475 -100.5134 -116.5786 0.5710 -0.0028 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -800.624078991 Eh
Zero-point correction 0.239184 Eh
Thermal correction to Energy 0.253696 Eh
Thermal correction to Enthalpy 0.254640 Eh
Thermal correction to Gibbs Free Energy 0.198221 Eh
Sum of electronic and zero-point Energies -800.384895 Eh
Sum of electronic and thermal Energies -800.370383 Eh
Sum of electronic and thermal Enthalpies -800.369439 Eh
Sum of electronic and thermal Free Energies -800.425858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6459 -0.4462 0.0001 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9976 -100.4431 -116.5781 0.7422 -0.0027 -0.0003

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