GENERAL INFO

Title: 000261107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O4
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: -965.447703829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0878 -1.7748 2.0062 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5317 -122.7372 -130.9276 7.0412 -2.2197 3.9868

JOB |

Energies

Energy Value Units
SCF Done: -965.447651824 Eh
Zero-point correction 0.441002 Eh
Thermal correction to Energy 0.467180 Eh
Thermal correction to Enthalpy 0.468124 Eh
Thermal correction to Gibbs Free Energy 0.379203 Eh
Sum of electronic and zero-point Energies -965.006650 Eh
Sum of electronic and thermal Energies -964.980472 Eh
Sum of electronic and thermal Enthalpies -964.979527 Eh
Sum of electronic and thermal Free Energies -965.068449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1066 -2.1738 -1.5393 3.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3307 -124.4410 -129.0795 -7.5303 -1.0780 -5.4477

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