GENERAL INFO

Title: 000112798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -815.365919689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 1.3502 0.1447 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6954 -112.0855 -113.9859 0.7141 -0.9781 -3.8093

JOB |

Energies

Energy Value Units
SCF Done: -815.365919149 Eh
Zero-point correction 0.447417 Eh
Thermal correction to Energy 0.472225 Eh
Thermal correction to Enthalpy 0.473169 Eh
Thermal correction to Gibbs Free Energy 0.389204 Eh
Sum of electronic and zero-point Energies -814.918502 Eh
Sum of electronic and thermal Energies -814.893695 Eh
Sum of electronic and thermal Enthalpies -814.892750 Eh
Sum of electronic and thermal Free Energies -814.976715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2563 -1.3516 -0.1451 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6682 -112.0543 -114.0341 -0.7574 0.9293 -3.8036

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