GENERAL INFO

Title: 000135070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70161
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: -803.891373332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9133 1.4126 3.0129 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4287 -112.9673 -113.4230 -0.7274 6.0073 8.0803

JOB |

Energies

Energy Value Units
SCF Done: -803.891386769 Eh
Zero-point correction 0.290131 Eh
Thermal correction to Energy 0.306286 Eh
Thermal correction to Enthalpy 0.307230 Eh
Thermal correction to Gibbs Free Energy 0.244537 Eh
Sum of electronic and zero-point Energies -803.601256 Eh
Sum of electronic and thermal Energies -803.585101 Eh
Sum of electronic and thermal Enthalpies -803.584156 Eh
Sum of electronic and thermal Free Energies -803.646850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 -0.9387 -3.0449 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0510 -115.4758 -109.2150 2.7377 -6.1929 7.3128

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