GENERAL INFO

Title: 000162395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.669762836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 -0.3149 1.5094 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2398 -84.8979 -87.6093 -4.6025 7.6989 1.8314

JOB |

Energies

Energy Value Units
SCF Done: -617.669820405 Eh
Zero-point correction 0.272417 Eh
Thermal correction to Energy 0.286250 Eh
Thermal correction to Enthalpy 0.287195 Eh
Thermal correction to Gibbs Free Energy 0.231939 Eh
Sum of electronic and zero-point Energies -617.397404 Eh
Sum of electronic and thermal Energies -617.383570 Eh
Sum of electronic and thermal Enthalpies -617.382626 Eh
Sum of electronic and thermal Free Energies -617.437882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 0.9380 1.1957 2.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1715 -87.2648 -85.3636 -7.1221 -5.4418 -2.1228

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