GENERAL INFO

Title: 000028459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23057
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: -472.200280761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0566 -0.0036 0.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3696 -81.2477 -79.5600 -0.4367 0.0219 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -472.200289243 Eh
Zero-point correction 0.351837 Eh
Thermal correction to Energy 0.368627 Eh
Thermal correction to Enthalpy 0.369571 Eh
Thermal correction to Gibbs Free Energy 0.307023 Eh
Sum of electronic and zero-point Energies -471.848452 Eh
Sum of electronic and thermal Energies -471.831663 Eh
Sum of electronic and thermal Enthalpies -471.830718 Eh
Sum of electronic and thermal Free Energies -471.893267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0567 -0.0021 0.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3721 -81.2465 -79.5584 -0.4347 0.0042 0.0053

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