GENERAL INFO

Title: 000240236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O3
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: -774.927447636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 0.4579 -0.1657 1.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7690 -106.2151 -111.9773 3.5211 15.1366 1.8099

JOB |

Energies

Energy Value Units
SCF Done: -774.927363319 Eh
Zero-point correction 0.398979 Eh
Thermal correction to Energy 0.417866 Eh
Thermal correction to Enthalpy 0.418810 Eh
Thermal correction to Gibbs Free Energy 0.352824 Eh
Sum of electronic and zero-point Energies -774.528385 Eh
Sum of electronic and thermal Energies -774.509497 Eh
Sum of electronic and thermal Enthalpies -774.508553 Eh
Sum of electronic and thermal Free Energies -774.574539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1272 0.2874 0.4973 1.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1815 -106.8046 -109.8486 -11.6971 11.8775 1.3846

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