GENERAL INFO

Title: 000071167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -805.128570303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7582 -0.7000 0.3488 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9996 -104.8814 -120.4219 1.3158 0.4351 4.6196

JOB |

Energies

Energy Value Units
SCF Done: -805.128569835 Eh
Zero-point correction 0.314920 Eh
Thermal correction to Energy 0.331129 Eh
Thermal correction to Enthalpy 0.332073 Eh
Thermal correction to Gibbs Free Energy 0.269074 Eh
Sum of electronic and zero-point Energies -804.813650 Eh
Sum of electronic and thermal Energies -804.797441 Eh
Sum of electronic and thermal Enthalpies -804.796497 Eh
Sum of electronic and thermal Free Energies -804.859496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7563 -0.7013 0.3505 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0338 -104.8545 -120.4058 1.3385 0.4483 4.6481

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