GENERAL INFO

Title: 000283913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.758709212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2440 -1.2234 1.9138 5.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4148 -99.6969 -112.7708 -11.9549 3.1311 6.1889

JOB |

Energies

Energy Value Units
SCF Done: -801.758709356 Eh
Zero-point correction 0.261184 Eh
Thermal correction to Energy 0.276686 Eh
Thermal correction to Enthalpy 0.277631 Eh
Thermal correction to Gibbs Free Energy 0.216954 Eh
Sum of electronic and zero-point Energies -801.497525 Eh
Sum of electronic and thermal Energies -801.482023 Eh
Sum of electronic and thermal Enthalpies -801.481079 Eh
Sum of electronic and thermal Free Energies -801.541756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0533 -1.8682 -1.9064 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0386 -102.9516 -111.6635 11.9351 1.1692 -7.4227

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