GENERAL INFO

Title: 000063123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -801.781284333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 7.8444 -0.8848 7.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2024 -118.9105 -108.4855 6.0440 -2.6442 7.5317

JOB |

Energies

Energy Value Units
SCF Done: -801.781291172 Eh
Zero-point correction 0.261060 Eh
Thermal correction to Energy 0.276436 Eh
Thermal correction to Enthalpy 0.277380 Eh
Thermal correction to Gibbs Free Energy 0.216953 Eh
Sum of electronic and zero-point Energies -801.520231 Eh
Sum of electronic and thermal Energies -801.504856 Eh
Sum of electronic and thermal Enthalpies -801.503911 Eh
Sum of electronic and thermal Free Energies -801.564339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 -7.7632 0.1615 7.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4815 -119.1996 -107.2051 -8.2285 2.3927 5.7334

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