GENERAL INFO

Title: 000145839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.196163311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 0.0718 0.0201 0.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3177 -80.3233 -80.7288 -0.2592 -0.5720 -0.3787

JOB |

Energies

Energy Value Units
SCF Done: -472.196175729 Eh
Zero-point correction 0.353124 Eh
Thermal correction to Energy 0.369783 Eh
Thermal correction to Enthalpy 0.370727 Eh
Thermal correction to Gibbs Free Energy 0.307424 Eh
Sum of electronic and zero-point Energies -471.843052 Eh
Sum of electronic and thermal Energies -471.826393 Eh
Sum of electronic and thermal Enthalpies -471.825449 Eh
Sum of electronic and thermal Free Energies -471.888752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 -0.0726 -0.0200 0.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3299 -80.3136 -80.7224 0.2446 0.5768 -0.3677

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