GENERAL INFO

Title: 000230187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.874757492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4902 -1.1886 0.7573 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0758 -86.9134 -86.5598 -0.7930 -0.7219 -2.1560

JOB |

Energies

Energy Value Units
SCF Done: -618.874790779 Eh
Zero-point correction 0.297818 Eh
Thermal correction to Energy 0.311896 Eh
Thermal correction to Enthalpy 0.312841 Eh
Thermal correction to Gibbs Free Energy 0.257583 Eh
Sum of electronic and zero-point Energies -618.576973 Eh
Sum of electronic and thermal Energies -618.562894 Eh
Sum of electronic and thermal Enthalpies -618.561950 Eh
Sum of electronic and thermal Free Energies -618.617207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4857 1.1486 -0.8306 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4400 -87.1147 -86.4030 1.0691 0.8013 -2.0931

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