GENERAL INFO

Title: 000229674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141407
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: -699.781242802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 -0.1780 -0.4551 2.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8101 -103.6417 -100.1865 -2.4623 1.0431 0.8112

JOB |

Energies

Energy Value Units
SCF Done: -699.781220021 Eh
Zero-point correction 0.395486 Eh
Thermal correction to Energy 0.415077 Eh
Thermal correction to Enthalpy 0.416021 Eh
Thermal correction to Gibbs Free Energy 0.347752 Eh
Sum of electronic and zero-point Energies -699.385734 Eh
Sum of electronic and thermal Energies -699.366144 Eh
Sum of electronic and thermal Enthalpies -699.365199 Eh
Sum of electronic and thermal Free Energies -699.433468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0439 -0.1095 -0.4453 2.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7045 -103.8059 -100.1069 -2.3799 0.9087 0.7718

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