GENERAL INFO

Title: 000014071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.058008114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4481 1.7520 0.0142 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7837 -113.5650 -105.6916 -16.6835 -0.1423 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -739.058008432 Eh
Zero-point correction 0.422149 Eh
Thermal correction to Energy 0.444222 Eh
Thermal correction to Enthalpy 0.445167 Eh
Thermal correction to Gibbs Free Energy 0.366619 Eh
Sum of electronic and zero-point Energies -738.635859 Eh
Sum of electronic and thermal Energies -738.613786 Eh
Sum of electronic and thermal Enthalpies -738.612842 Eh
Sum of electronic and thermal Free Energies -738.691389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 -1.7578 0.0038 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9713 -113.7211 -105.6910 -16.9241 0.0343 -0.0065

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