GENERAL INFO

Title: 000228593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.684039452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 2.7705 -0.1014 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5648 -89.7537 -86.1465 -6.8243 0.2006 0.1300

JOB |

Energies

Energy Value Units
SCF Done: -617.684039646 Eh
Zero-point correction 0.272157 Eh
Thermal correction to Energy 0.287781 Eh
Thermal correction to Enthalpy 0.288725 Eh
Thermal correction to Gibbs Free Energy 0.226746 Eh
Sum of electronic and zero-point Energies -617.411883 Eh
Sum of electronic and thermal Energies -617.396259 Eh
Sum of electronic and thermal Enthalpies -617.395315 Eh
Sum of electronic and thermal Free Energies -617.457293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7409 -2.7775 0.0023 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6791 -89.7972 -86.1419 7.6057 0.0099 -0.0301

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