GENERAL INFO

Title: 000143687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -508.994326296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0872 0.0441 -0.0028 0.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8306 -83.4162 -81.6338 3.1013 -2.5949 -2.3621

JOB |

Energies

Energy Value Units
SCF Done: -508.994260472 Eh
Zero-point correction 0.334709 Eh
Thermal correction to Energy 0.351406 Eh
Thermal correction to Enthalpy 0.352350 Eh
Thermal correction to Gibbs Free Energy 0.288378 Eh
Sum of electronic and zero-point Energies -508.659551 Eh
Sum of electronic and thermal Energies -508.642855 Eh
Sum of electronic and thermal Enthalpies -508.641910 Eh
Sum of electronic and thermal Free Energies -508.705883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 -0.0471 0.0010 0.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7217 -83.6071 -81.5790 -3.0354 2.6508 -2.3359

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