GENERAL INFO

Title: 000061262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44940
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: -617.670060028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -0.2090 -1.8173 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4728 -80.0667 -90.0923 -1.6792 5.5158 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -617.670069105 Eh
Zero-point correction 0.272623 Eh
Thermal correction to Energy 0.287348 Eh
Thermal correction to Enthalpy 0.288292 Eh
Thermal correction to Gibbs Free Energy 0.229929 Eh
Sum of electronic and zero-point Energies -617.397446 Eh
Sum of electronic and thermal Energies -617.382721 Eh
Sum of electronic and thermal Enthalpies -617.381777 Eh
Sum of electronic and thermal Free Energies -617.440140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0836 -0.3498 -1.7644 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3430 -80.6464 -89.6125 -1.0275 5.9954 -1.2336

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