GENERAL INFO

Title: 000075371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49134
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: -803.915862921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 0.0000 -0.0208 0.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4585 -102.5939 -110.9989 0.0001 0.1291 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -803.915862929 Eh
Zero-point correction 0.288108 Eh
Thermal correction to Energy 0.303620 Eh
Thermal correction to Enthalpy 0.304564 Eh
Thermal correction to Gibbs Free Energy 0.244942 Eh
Sum of electronic and zero-point Energies -803.627755 Eh
Sum of electronic and thermal Energies -803.612243 Eh
Sum of electronic and thermal Enthalpies -803.611299 Eh
Sum of electronic and thermal Free Energies -803.670921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 0.0000 -0.0208 0.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4827 -102.5939 -110.9988 0.0001 -0.1279 0.0025

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