GENERAL INFO

Title: 000154396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -774.879219921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 -1.2406 -2.9429 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6671 -104.4456 -114.2486 -7.6673 -5.2278 -1.9301

JOB |

Energies

Energy Value Units
SCF Done: -774.879230821 Eh
Zero-point correction 0.394477 Eh
Thermal correction to Energy 0.416817 Eh
Thermal correction to Enthalpy 0.417761 Eh
Thermal correction to Gibbs Free Energy 0.342990 Eh
Sum of electronic and zero-point Energies -774.484754 Eh
Sum of electronic and thermal Energies -774.462414 Eh
Sum of electronic and thermal Enthalpies -774.461470 Eh
Sum of electronic and thermal Free Energies -774.536241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 -1.2068 2.9567 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4653 -104.7782 -114.3990 7.5794 -5.4444 1.9796

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