GENERAL INFO

Title: 000175120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 2
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: -853.193936113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 -1.5720 -1.8964 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5649 -119.2637 -127.3979 3.2828 4.5409 -3.6029

JOB |

Energies

Energy Value Units
SCF Done: -853.193987637 Eh
Zero-point correction 0.438180 Eh
Thermal correction to Energy 0.462246 Eh
Thermal correction to Enthalpy 0.463191 Eh
Thermal correction to Gibbs Free Energy 0.381510 Eh
Sum of electronic and zero-point Energies -852.755808 Eh
Sum of electronic and thermal Energies -852.731741 Eh
Sum of electronic and thermal Enthalpies -852.730797 Eh
Sum of electronic and thermal Free Energies -852.812478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 1.5602 1.9204 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2730 -118.8559 -127.3787 -3.3017 -4.8897 -3.2233

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