GENERAL INFO

Title: 000143150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -470.956901547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0008 0.0795 0.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8545 -78.3646 -80.1848 -0.4544 0.0253 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -470.956855338 Eh
Zero-point correction 0.327634 Eh
Thermal correction to Energy 0.342967 Eh
Thermal correction to Enthalpy 0.343911 Eh
Thermal correction to Gibbs Free Energy 0.288026 Eh
Sum of electronic and zero-point Energies -470.629222 Eh
Sum of electronic and thermal Energies -470.613889 Eh
Sum of electronic and thermal Enthalpies -470.612945 Eh
Sum of electronic and thermal Free Energies -470.668829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0018 0.0795 0.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8382 -78.3801 -80.1883 -0.4451 0.0031 -0.0053

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