GENERAL INFO

Title: 000102553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81950
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: -617.669765318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 -0.3121 1.5105 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2290 -84.8886 -87.6285 4.5867 -7.7053 1.8276

JOB |

Energies

Energy Value Units
SCF Done: -617.669820157 Eh
Zero-point correction 0.272417 Eh
Thermal correction to Energy 0.286251 Eh
Thermal correction to Enthalpy 0.287195 Eh
Thermal correction to Gibbs Free Energy 0.231936 Eh
Sum of electronic and zero-point Energies -617.397403 Eh
Sum of electronic and thermal Energies -617.383569 Eh
Sum of electronic and thermal Enthalpies -617.382625 Eh
Sum of electronic and thermal Free Energies -617.437885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 0.9386 1.1950 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1682 -87.2651 -85.3648 7.1248 5.4390 -2.1233

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