GENERAL INFO

Title: 000097774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62496
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: -815.351084910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4348 3.1261 -1.2286 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7487 -115.2047 -116.4746 20.1721 -10.8012 -0.7558

JOB |

Energies

Energy Value Units
SCF Done: -815.351056578 Eh
Zero-point correction 0.448332 Eh
Thermal correction to Energy 0.472820 Eh
Thermal correction to Enthalpy 0.473764 Eh
Thermal correction to Gibbs Free Energy 0.389211 Eh
Sum of electronic and zero-point Energies -814.902725 Eh
Sum of electronic and thermal Energies -814.878237 Eh
Sum of electronic and thermal Enthalpies -814.877293 Eh
Sum of electronic and thermal Free Energies -814.961846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4362 2.9901 -1.5287 3.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7822 -115.8005 -115.8926 18.8531 -13.0496 -1.0856

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