GENERAL INFO

Title: 000218079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.068853506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1299 1.2521 -0.9611 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1115 -92.4078 -86.0486 -6.5985 4.6324 -4.1716

JOB |

Energies

Energy Value Units
SCF Done: -621.068844114 Eh
Zero-point correction 0.323941 Eh
Thermal correction to Energy 0.341228 Eh
Thermal correction to Enthalpy 0.342172 Eh
Thermal correction to Gibbs Free Energy 0.278497 Eh
Sum of electronic and zero-point Energies -620.744903 Eh
Sum of electronic and thermal Energies -620.727616 Eh
Sum of electronic and thermal Enthalpies -620.726672 Eh
Sum of electronic and thermal Free Energies -620.790347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 -1.2570 -0.9190 1.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5156 -92.3651 -86.5127 -6.9157 -4.8106 3.9121

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