GENERAL INFO

Title: 000041837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30
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: -550.700552033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 0.0052 -0.0027 0.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9724 -94.3628 -92.5089 0.2755 -0.8609 -0.7612

JOB |

Energies

Energy Value Units
SCF Done: -550.700550854 Eh
Zero-point correction 0.407720 Eh
Thermal correction to Energy 0.427480 Eh
Thermal correction to Enthalpy 0.428424 Eh
Thermal correction to Gibbs Free Energy 0.356796 Eh
Sum of electronic and zero-point Energies -550.292831 Eh
Sum of electronic and thermal Energies -550.273071 Eh
Sum of electronic and thermal Enthalpies -550.272127 Eh
Sum of electronic and thermal Free Energies -550.343755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 -0.0052 0.0028 0.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9730 -94.3714 -92.5005 -0.2708 0.8628 -0.7507

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