GENERAL INFO

Title: 000147833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 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: -803.947105762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8052 -1.3281 -0.1095 4.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6773 -103.8344 -123.0911 -6.9904 -0.2056 -0.5105

JOB |

Energies

Energy Value Units
SCF Done: -803.947081699 Eh
Zero-point correction 0.290656 Eh
Thermal correction to Energy 0.306943 Eh
Thermal correction to Enthalpy 0.307887 Eh
Thermal correction to Gibbs Free Energy 0.247541 Eh
Sum of electronic and zero-point Energies -803.656425 Eh
Sum of electronic and thermal Energies -803.640139 Eh
Sum of electronic and thermal Enthalpies -803.639195 Eh
Sum of electronic and thermal Free Energies -803.699541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7767 1.4085 0.0867 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9753 -104.0527 -123.0875 7.0084 0.3091 -0.5127

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