GENERAL INFO

Title: 000061524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.836168315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 -2.0555 0.6688 2.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2005 -82.6899 -86.4222 -4.6357 -0.9280 1.7259

JOB |

Energies

Energy Value Units
SCF Done: -618.836169320 Eh
Zero-point correction 0.292299 Eh
Thermal correction to Energy 0.310254 Eh
Thermal correction to Enthalpy 0.311198 Eh
Thermal correction to Gibbs Free Energy 0.241621 Eh
Sum of electronic and zero-point Energies -618.543871 Eh
Sum of electronic and thermal Energies -618.525916 Eh
Sum of electronic and thermal Enthalpies -618.524972 Eh
Sum of electronic and thermal Free Energies -618.594548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1224 2.0450 -0.6993 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1608 -82.4698 -86.5450 4.3250 0.8751 1.6540

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