GENERAL INFO

Title: 000284295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180070
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: -657.887084080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1817 -0.4726 -0.7749 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7352 -93.4152 -96.1659 3.4126 4.4227 5.0305

JOB |

Energies

Energy Value Units
SCF Done: -657.886988343 Eh
Zero-point correction 0.311206 Eh
Thermal correction to Energy 0.326374 Eh
Thermal correction to Enthalpy 0.327318 Eh
Thermal correction to Gibbs Free Energy 0.269200 Eh
Sum of electronic and zero-point Energies -657.575782 Eh
Sum of electronic and thermal Energies -657.560614 Eh
Sum of electronic and thermal Enthalpies -657.559670 Eh
Sum of electronic and thermal Free Energies -657.617788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 -0.8035 -0.3084 1.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1488 -89.9462 -100.0656 5.2110 1.0976 0.0079

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