GENERAL INFO

Title: 000229397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.020463988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3786 -0.2808 -1.6536 1.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7095 -125.0510 -125.4988 1.1827 -6.8931 0.6353

JOB |

Energies

Energy Value Units
SCF Done: -852.020474386 Eh
Zero-point correction 0.415886 Eh
Thermal correction to Energy 0.438800 Eh
Thermal correction to Enthalpy 0.439744 Eh
Thermal correction to Gibbs Free Energy 0.363645 Eh
Sum of electronic and zero-point Energies -851.604588 Eh
Sum of electronic and thermal Energies -851.581675 Eh
Sum of electronic and thermal Enthalpies -851.580730 Eh
Sum of electronic and thermal Free Energies -851.656829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 -0.3718 -1.6065 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0509 -124.7890 -124.0797 1.8076 -8.0491 0.2407

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