GENERAL INFO

Title: 000108359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86046
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: -617.647914693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9345 -0.9523 -3.4299 6.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4937 -81.6707 -86.6847 5.9996 5.9362 -1.7640

JOB |

Energies

Energy Value Units
SCF Done: -617.647860729 Eh
Zero-point correction 0.270883 Eh
Thermal correction to Energy 0.285834 Eh
Thermal correction to Enthalpy 0.286778 Eh
Thermal correction to Gibbs Free Energy 0.230025 Eh
Sum of electronic and zero-point Energies -617.376978 Eh
Sum of electronic and thermal Energies -617.362027 Eh
Sum of electronic and thermal Enthalpies -617.361083 Eh
Sum of electronic and thermal Free Energies -617.417836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1991 -0.2663 -3.1504 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7650 -80.4132 -85.8901 1.7817 4.9664 -0.8172

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