GENERAL INFO

Title: 000004528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -729.005631067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4272 -1.8981 0.2589 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1378 -102.1345 -103.5127 3.3332 -8.1573 -0.8460

JOB |

Energies

Energy Value Units
SCF Done: -729.005584976 Eh
Zero-point correction 0.300943 Eh
Thermal correction to Energy 0.316907 Eh
Thermal correction to Enthalpy 0.317852 Eh
Thermal correction to Gibbs Free Energy 0.257218 Eh
Sum of electronic and zero-point Energies -728.704642 Eh
Sum of electronic and thermal Energies -728.688678 Eh
Sum of electronic and thermal Enthalpies -728.687733 Eh
Sum of electronic and thermal Free Energies -728.748367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4099 1.9352 0.0870 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4250 -102.3034 -103.7257 3.7642 7.7894 0.7806

Report data Creative Commons License
This HTML file Creative Commons License