GENERAL INFO

Title: 000015089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30
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: -702.928470545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0020 0.0000 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8701 -109.5615 -117.5068 -0.0809 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -702.928485474 Eh
Zero-point correction 0.429143 Eh
Thermal correction to Energy 0.450799 Eh
Thermal correction to Enthalpy 0.451743 Eh
Thermal correction to Gibbs Free Energy 0.380224 Eh
Sum of electronic and zero-point Energies -702.499342 Eh
Sum of electronic and thermal Energies -702.477687 Eh
Sum of electronic and thermal Enthalpies -702.476742 Eh
Sum of electronic and thermal Free Energies -702.548261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0021 0.0000 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8837 -109.5408 -117.5073 0.0094 0.0000 0.0004

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