GENERAL INFO

Title: 000148141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.563297983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3793 -3.9144 1.7189 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9690 -104.6418 -101.6970 19.5212 -13.0999 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -698.563307411 Eh
Zero-point correction 0.370367 Eh
Thermal correction to Energy 0.391424 Eh
Thermal correction to Enthalpy 0.392368 Eh
Thermal correction to Gibbs Free Energy 0.316950 Eh
Sum of electronic and zero-point Energies -698.192940 Eh
Sum of electronic and thermal Energies -698.171884 Eh
Sum of electronic and thermal Enthalpies -698.170939 Eh
Sum of electronic and thermal Free Energies -698.246358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 -3.9943 -1.5121 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4804 -104.8936 -101.6545 -20.5836 -12.2983 0.1621

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