GENERAL INFO

Title: 000008793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.176801893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.5561 -0.0166 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0170 -108.7957 -102.3449 -0.0144 0.6445 0.0743

JOB |

Energies

Energy Value Units
SCF Done: -730.176788985 Eh
Zero-point correction 0.322710 Eh
Thermal correction to Energy 0.339973 Eh
Thermal correction to Enthalpy 0.340917 Eh
Thermal correction to Gibbs Free Energy 0.273086 Eh
Sum of electronic and zero-point Energies -729.854079 Eh
Sum of electronic and thermal Energies -729.836816 Eh
Sum of electronic and thermal Enthalpies -729.835872 Eh
Sum of electronic and thermal Free Energies -729.903703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0036 -1.5562 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0003 -102.3614 -108.8597 0.6667 -0.0233 -0.0110

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