GENERAL INFO

Title: 000110615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88953
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: -617.641931747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4413 -1.5329 1.3116 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0002 -82.2469 -80.4614 9.7171 -6.6395 1.3731

JOB |

Energies

Energy Value Units
SCF Done: -617.641940360 Eh
Zero-point correction 0.276330 Eh
Thermal correction to Energy 0.289230 Eh
Thermal correction to Enthalpy 0.290174 Eh
Thermal correction to Gibbs Free Energy 0.236443 Eh
Sum of electronic and zero-point Energies -617.365610 Eh
Sum of electronic and thermal Energies -617.352710 Eh
Sum of electronic and thermal Enthalpies -617.351766 Eh
Sum of electronic and thermal Free Energies -617.405497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4068 -1.5769 1.3232 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9905 -82.5926 -80.5936 9.8416 -6.6105 1.5773

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