GENERAL INFO

Title: 000106893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.577410016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0841 0.4372 0.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0062 -75.9539 -75.6968 -0.1232 -1.0943 0.3291

JOB |

Energies

Energy Value Units
SCF Done: -468.577400656 Eh
Zero-point correction 0.285154 Eh
Thermal correction to Energy 0.299178 Eh
Thermal correction to Enthalpy 0.300122 Eh
Thermal correction to Gibbs Free Energy 0.245232 Eh
Sum of electronic and zero-point Energies -468.292246 Eh
Sum of electronic and thermal Energies -468.278222 Eh
Sum of electronic and thermal Enthalpies -468.277278 Eh
Sum of electronic and thermal Free Energies -468.332168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0731 -0.4391 0.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9762 -75.9407 -75.7338 0.1313 -1.0853 -0.2953

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