GENERAL INFO

Title: 000017629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11590
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: -702.923645642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 0.3031 -0.0177 0.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0931 -110.4247 -109.5936 -0.7691 -0.5442 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -702.923629488 Eh
Zero-point correction 0.432223 Eh
Thermal correction to Energy 0.453826 Eh
Thermal correction to Enthalpy 0.454770 Eh
Thermal correction to Gibbs Free Energy 0.376647 Eh
Sum of electronic and zero-point Energies -702.491406 Eh
Sum of electronic and thermal Energies -702.469804 Eh
Sum of electronic and thermal Enthalpies -702.468860 Eh
Sum of electronic and thermal Free Energies -702.546982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.3032 -0.0186 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1334 -110.4926 -109.5623 -0.6718 0.2770 1.1119

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