GENERAL INFO

Title: 000111516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109005
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: -617.672914723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7687 -0.9199 1.0313 2.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1631 -86.8439 -85.6928 -7.0895 5.3305 0.5234

JOB |

Energies

Energy Value Units
SCF Done: -617.672849965 Eh
Zero-point correction 0.272366 Eh
Thermal correction to Energy 0.287781 Eh
Thermal correction to Enthalpy 0.288725 Eh
Thermal correction to Gibbs Free Energy 0.227171 Eh
Sum of electronic and zero-point Energies -617.400484 Eh
Sum of electronic and thermal Energies -617.385069 Eh
Sum of electronic and thermal Enthalpies -617.384125 Eh
Sum of electronic and thermal Free Energies -617.445679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7610 -1.3883 0.1048 2.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7085 -87.2314 -85.6673 -8.7859 -0.4007 -1.1176

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