GENERAL INFO

Title: 000143998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -808.642785526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.4832 -0.0023 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8906 -113.5095 -117.4840 0.0261 -6.1356 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -808.642799353 Eh
Zero-point correction 0.374706 Eh
Thermal correction to Energy 0.394185 Eh
Thermal correction to Enthalpy 0.395129 Eh
Thermal correction to Gibbs Free Energy 0.327089 Eh
Sum of electronic and zero-point Energies -808.268093 Eh
Sum of electronic and thermal Energies -808.248614 Eh
Sum of electronic and thermal Enthalpies -808.247670 Eh
Sum of electronic and thermal Free Energies -808.315711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4839 -0.0006 0.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0394 -113.3295 -119.3375 -0.0042 6.0665 0.0021

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