GENERAL INFO

Title: 000268784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O
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: -776.881914465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 0.8093 -0.0013 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6941 -108.4235 -121.6334 -1.0723 0.0610 -0.1956

JOB |

Energies

Energy Value Units
SCF Done: -776.881868006 Eh
Zero-point correction 0.413189 Eh
Thermal correction to Energy 0.434067 Eh
Thermal correction to Enthalpy 0.435011 Eh
Thermal correction to Gibbs Free Energy 0.366700 Eh
Sum of electronic and zero-point Energies -776.468679 Eh
Sum of electronic and thermal Energies -776.447801 Eh
Sum of electronic and thermal Enthalpies -776.446857 Eh
Sum of electronic and thermal Free Energies -776.515168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -0.7734 0.0082 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5921 -108.4430 -121.6348 -1.3414 -0.0551 0.1651

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