GENERAL INFO

Title: 000179444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -668.453255403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 0.0632 -0.0498 0.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5334 -113.4627 -112.1721 -0.2348 -1.0354 -1.1121

JOB |

Energies

Energy Value Units
SCF Done: -668.453255299 Eh
Zero-point correction 0.491717 Eh
Thermal correction to Energy 0.515725 Eh
Thermal correction to Enthalpy 0.516669 Eh
Thermal correction to Gibbs Free Energy 0.433441 Eh
Sum of electronic and zero-point Energies -667.961538 Eh
Sum of electronic and thermal Energies -667.937530 Eh
Sum of electronic and thermal Enthalpies -667.936586 Eh
Sum of electronic and thermal Free Energies -668.019814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -0.0631 -0.0499 0.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5386 -113.4655 -112.1653 -0.2342 1.0271 1.1082

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