GENERAL INFO

Title: 000041077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27641
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: -470.969651674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 0.0879 0.1961 0.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8841 -80.6753 -77.7762 0.3415 -0.8577 -1.3869

JOB |

Energies

Energy Value Units
SCF Done: -470.969605702 Eh
Zero-point correction 0.328938 Eh
Thermal correction to Energy 0.345018 Eh
Thermal correction to Enthalpy 0.345962 Eh
Thermal correction to Gibbs Free Energy 0.285287 Eh
Sum of electronic and zero-point Energies -470.640668 Eh
Sum of electronic and thermal Energies -470.624588 Eh
Sum of electronic and thermal Enthalpies -470.623644 Eh
Sum of electronic and thermal Free Energies -470.684319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 0.0940 -0.2080 0.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9455 -80.5735 -77.8705 -0.4122 -0.8149 1.4928

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