GENERAL INFO

Title: 000028560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26
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: -700.554468260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0004 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6816 -106.5987 -112.8312 -0.6777 0.0935 -0.0872

JOB |

Energies

Energy Value Units
SCF Done: -700.554461606 Eh
Zero-point correction 0.388264 Eh
Thermal correction to Energy 0.407200 Eh
Thermal correction to Enthalpy 0.408144 Eh
Thermal correction to Gibbs Free Energy 0.343770 Eh
Sum of electronic and zero-point Energies -700.166198 Eh
Sum of electronic and thermal Energies -700.147261 Eh
Sum of electronic and thermal Enthalpies -700.146317 Eh
Sum of electronic and thermal Free Energies -700.210691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0004 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7142 -106.5686 -112.8287 -0.6738 -0.1311 0.1246

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