GENERAL INFO

Title: 000031732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20027
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: -807.487078018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8721 0.8520 -1.0480 1.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7524 -115.0275 -119.2028 1.0956 7.7847 -3.3489

JOB |

Energies

Energy Value Units
SCF Done: -807.487034148 Eh
Zero-point correction 0.356865 Eh
Thermal correction to Energy 0.374298 Eh
Thermal correction to Enthalpy 0.375242 Eh
Thermal correction to Gibbs Free Energy 0.311365 Eh
Sum of electronic and zero-point Energies -807.130169 Eh
Sum of electronic and thermal Energies -807.112736 Eh
Sum of electronic and thermal Enthalpies -807.111792 Eh
Sum of electronic and thermal Free Energies -807.175669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 0.6915 -1.0318 1.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9016 -114.2954 -119.4880 2.0545 8.2212 -1.9930

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