GENERAL INFO

Title: 000118199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90342
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: -617.683799103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0482 -0.6654 1.7247 2.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1200 -80.2490 -89.6086 1.1859 -1.0869 3.0257

JOB |

Energies

Energy Value Units
SCF Done: -617.683718874 Eh
Zero-point correction 0.270608 Eh
Thermal correction to Energy 0.286415 Eh
Thermal correction to Enthalpy 0.287359 Eh
Thermal correction to Gibbs Free Energy 0.227462 Eh
Sum of electronic and zero-point Energies -617.413111 Eh
Sum of electronic and thermal Energies -617.397304 Eh
Sum of electronic and thermal Enthalpies -617.396360 Eh
Sum of electronic and thermal Free Energies -617.456257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 -0.6061 1.7258 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1831 -80.6054 -89.5493 0.6842 -0.7762 3.3709

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