GENERAL INFO

Title: 000041923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 1
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: -780.428117321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6391 -1.6346 -1.4648 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3232 -124.4620 -118.7489 17.6195 15.0171 -0.4372

JOB |

Energies

Energy Value Units
SCF Done: -780.428096604 Eh
Zero-point correction 0.478113 Eh
Thermal correction to Energy 0.502581 Eh
Thermal correction to Enthalpy 0.503525 Eh
Thermal correction to Gibbs Free Energy 0.419315 Eh
Sum of electronic and zero-point Energies -779.949984 Eh
Sum of electronic and thermal Energies -779.925515 Eh
Sum of electronic and thermal Enthalpies -779.924571 Eh
Sum of electronic and thermal Free Energies -780.008782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6378 1.4099 1.6857 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5456 -124.1698 -119.0784 -15.5664 -17.9333 -1.2067

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