GENERAL INFO

Title: 000194964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.916597135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 -0.8774 -1.1261 1.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9740 -88.2735 -87.8039 -3.1146 -2.8035 -3.0047

JOB |

Energies

Energy Value Units
SCF Done: -618.916528786 Eh
Zero-point correction 0.299919 Eh
Thermal correction to Energy 0.313626 Eh
Thermal correction to Enthalpy 0.314570 Eh
Thermal correction to Gibbs Free Energy 0.258543 Eh
Sum of electronic and zero-point Energies -618.616609 Eh
Sum of electronic and thermal Energies -618.602903 Eh
Sum of electronic and thermal Enthalpies -618.601959 Eh
Sum of electronic and thermal Free Energies -618.657986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8700 1.1850 0.8214 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8453 -90.1393 -86.1055 3.6473 1.7745 -2.3781

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