GENERAL INFO

Title: 000145337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34
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: -705.273590717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1174 0.0150 0.0067 0.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2906 -117.3724 -116.2574 -0.0758 -0.0334 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -705.273643008 Eh
Zero-point correction 0.482280 Eh
Thermal correction to Energy 0.502005 Eh
Thermal correction to Enthalpy 0.502949 Eh
Thermal correction to Gibbs Free Energy 0.436889 Eh
Sum of electronic and zero-point Energies -704.791363 Eh
Sum of electronic and thermal Energies -704.771638 Eh
Sum of electronic and thermal Enthalpies -704.770694 Eh
Sum of electronic and thermal Free Energies -704.836754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 0.0133 0.0060 0.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2891 -117.3846 -116.2418 -0.0783 -0.0305 -0.1359

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