GENERAL INFO

Title: 000097320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.478970115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9784 -125.8834 -111.3598 0.0165 -1.5345 -0.2812

JOB |

Energies

Energy Value Units
SCF Done: -807.478966029 Eh
Zero-point correction 0.352161 Eh
Thermal correction to Energy 0.372324 Eh
Thermal correction to Enthalpy 0.373269 Eh
Thermal correction to Gibbs Free Energy 0.300570 Eh
Sum of electronic and zero-point Energies -807.126805 Eh
Sum of electronic and thermal Energies -807.106642 Eh
Sum of electronic and thermal Enthalpies -807.105697 Eh
Sum of electronic and thermal Free Energies -807.178396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9625 -111.3701 -125.8886 -1.4099 0.0018 0.0180

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