GENERAL INFO

Title: 000227208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O3
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: -930.750336916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9199 2.3928 0.3266 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1732 -120.8948 -134.9307 3.3965 4.1299 -8.0711

JOB |

Energies

Energy Value Units
SCF Done: -930.750137930 Eh
Zero-point correction 0.489978 Eh
Thermal correction to Energy 0.514075 Eh
Thermal correction to Enthalpy 0.515020 Eh
Thermal correction to Gibbs Free Energy 0.431917 Eh
Sum of electronic and zero-point Energies -930.260160 Eh
Sum of electronic and thermal Energies -930.236062 Eh
Sum of electronic and thermal Enthalpies -930.235118 Eh
Sum of electronic and thermal Free Energies -930.318221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7053 2.5347 -0.4322 3.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8183 -120.8681 -135.6189 -4.4481 3.6476 7.6826

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