GENERAL INFO

Title: 000064563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -890.764682253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7153 -1.0547 0.3163 1.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9635 -135.3524 -134.4060 1.0292 -0.5465 0.1913

JOB |

Energies

Energy Value Units
SCF Done: -890.764339497 Eh
Zero-point correction 0.507951 Eh
Thermal correction to Energy 0.526225 Eh
Thermal correction to Enthalpy 0.527169 Eh
Thermal correction to Gibbs Free Energy 0.462014 Eh
Sum of electronic and zero-point Energies -890.256388 Eh
Sum of electronic and thermal Energies -890.238114 Eh
Sum of electronic and thermal Enthalpies -890.237170 Eh
Sum of electronic and thermal Free Energies -890.302325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7012 -1.0163 -0.4445 1.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0427 -135.2243 -134.5240 1.0937 0.2430 -0.3159

Report data Creative Commons License
This HTML file Creative Commons License