GENERAL INFO

Title: 000068593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 3
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: -930.702877119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6051 1.2565 2.1101 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4038 -128.5114 -131.5732 17.7252 13.0226 -0.7810

JOB |

Energies

Energy Value Units
SCF Done: -930.702789650 Eh
Zero-point correction 0.486224 Eh
Thermal correction to Energy 0.512754 Eh
Thermal correction to Enthalpy 0.513698 Eh
Thermal correction to Gibbs Free Energy 0.423698 Eh
Sum of electronic and zero-point Energies -930.216566 Eh
Sum of electronic and thermal Energies -930.190036 Eh
Sum of electronic and thermal Enthalpies -930.189091 Eh
Sum of electronic and thermal Free Energies -930.279092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 1.0428 2.2342 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7537 -129.1079 -132.0867 16.7097 15.2983 -1.0271

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