GENERAL INFO

Title: 000284297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.889832126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3730 -0.3874 1.4993 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1588 -100.9194 -92.6207 0.9744 -7.8790 -0.9482

JOB |

Energies

Energy Value Units
SCF Done: -657.889751680 Eh
Zero-point correction 0.311141 Eh
Thermal correction to Energy 0.326347 Eh
Thermal correction to Enthalpy 0.327291 Eh
Thermal correction to Gibbs Free Energy 0.268685 Eh
Sum of electronic and zero-point Energies -657.578611 Eh
Sum of electronic and thermal Energies -657.563404 Eh
Sum of electronic and thermal Enthalpies -657.562460 Eh
Sum of electronic and thermal Free Energies -657.621067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 1.5257 -0.2838 1.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2565 -93.0738 -100.2098 -7.7890 2.3163 -2.5076

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