GENERAL INFO

Title: 000009097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8310
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: -469.807866148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 0.0207 -0.0005 0.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5709 -77.0742 -77.0939 0.1527 0.1490 0.2422

JOB |

Energies

Energy Value Units
SCF Done: -469.807856838 Eh
Zero-point correction 0.315398 Eh
Thermal correction to Energy 0.326845 Eh
Thermal correction to Enthalpy 0.327789 Eh
Thermal correction to Gibbs Free Energy 0.279294 Eh
Sum of electronic and zero-point Energies -469.492459 Eh
Sum of electronic and thermal Energies -469.481012 Eh
Sum of electronic and thermal Enthalpies -469.480068 Eh
Sum of electronic and thermal Free Energies -469.528563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 0.0207 0.0008 0.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5717 -77.0701 -77.0974 -0.1528 0.1469 -0.2423

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