GENERAL INFO

Title: 000015714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36
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: -706.515068097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 0.0181 0.0399 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1712 -118.5696 -116.4863 -0.5078 0.2717 1.1941

JOB |

Energies

Energy Value Units
SCF Done: -706.515037697 Eh
Zero-point correction 0.501331 Eh
Thermal correction to Energy 0.523974 Eh
Thermal correction to Enthalpy 0.524918 Eh
Thermal correction to Gibbs Free Energy 0.446317 Eh
Sum of electronic and zero-point Energies -706.013707 Eh
Sum of electronic and thermal Energies -705.991064 Eh
Sum of electronic and thermal Enthalpies -705.990119 Eh
Sum of electronic and thermal Free Energies -706.068721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 -0.0189 -0.0396 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1640 -118.5242 -116.5317 0.5041 -0.2766 1.2323

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