GENERAL INFO

Title: 000128134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -929.519109136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7199 3.3720 -1.0039 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4514 -147.0856 -127.8359 -5.9299 1.4738 4.4903

JOB |

Energies

Energy Value Units
SCF Done: -929.519070308 Eh
Zero-point correction 0.463455 Eh
Thermal correction to Energy 0.490201 Eh
Thermal correction to Enthalpy 0.491146 Eh
Thermal correction to Gibbs Free Energy 0.399698 Eh
Sum of electronic and zero-point Energies -929.055615 Eh
Sum of electronic and thermal Energies -929.028869 Eh
Sum of electronic and thermal Enthalpies -929.027925 Eh
Sum of electronic and thermal Free Energies -929.119373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 3.2440 1.0076 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1243 -146.0027 -127.9112 6.9554 1.7895 -4.3945

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