GENERAL INFO

Title: 000163546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -579.631187308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 -0.0097 -1.6892 2.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6903 -82.3588 -78.1496 -0.7817 2.4877 -0.3147

JOB |

Energies

Energy Value Units
SCF Done: -579.631193267 Eh
Zero-point correction 0.272667 Eh
Thermal correction to Energy 0.284076 Eh
Thermal correction to Enthalpy 0.285020 Eh
Thermal correction to Gibbs Free Energy 0.236121 Eh
Sum of electronic and zero-point Energies -579.358527 Eh
Sum of electronic and thermal Energies -579.347117 Eh
Sum of electronic and thermal Enthalpies -579.346173 Eh
Sum of electronic and thermal Free Energies -579.395072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 0.0129 -1.6827 2.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5654 -82.3561 -78.1294 -0.8017 -2.4117 0.3064

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