GENERAL INFO

Title: 000229673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.794401052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7940 -0.3769 -1.5786 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2297 -101.7324 -102.7200 0.0308 3.4675 1.7584

JOB |

Energies

Energy Value Units
SCF Done: -699.794335273 Eh
Zero-point correction 0.394750 Eh
Thermal correction to Energy 0.414792 Eh
Thermal correction to Enthalpy 0.415737 Eh
Thermal correction to Gibbs Free Energy 0.345076 Eh
Sum of electronic and zero-point Energies -699.399585 Eh
Sum of electronic and thermal Energies -699.379543 Eh
Sum of electronic and thermal Enthalpies -699.378599 Eh
Sum of electronic and thermal Free Energies -699.449260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 0.5986 1.5205 2.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4574 -102.6077 -101.4132 3.2207 2.9663 -0.9785

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