GENERAL INFO

Title: 000140919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.773867333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 0.0009 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5591 -76.9161 -78.9480 -0.0385 -0.0677 -2.6694

JOB |

Energies

Energy Value Units
SCF Done: -469.773884328 Eh
Zero-point correction 0.304206 Eh
Thermal correction to Energy 0.320142 Eh
Thermal correction to Enthalpy 0.321087 Eh
Thermal correction to Gibbs Free Energy 0.261638 Eh
Sum of electronic and zero-point Energies -469.469679 Eh
Sum of electronic and thermal Energies -469.453742 Eh
Sum of electronic and thermal Enthalpies -469.452798 Eh
Sum of electronic and thermal Free Energies -469.512246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5581 -75.0757 -80.7903 -0.0341 -0.0027 0.0150

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