GENERAL INFO

Title: 000074816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41838
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: -617.705712656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4244 -1.6826 1.9734 2.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3464 -84.4179 -86.8781 1.1898 4.4841 1.8800

JOB |

Energies

Energy Value Units
SCF Done: -617.705716524 Eh
Zero-point correction 0.270766 Eh
Thermal correction to Energy 0.286357 Eh
Thermal correction to Enthalpy 0.287301 Eh
Thermal correction to Gibbs Free Energy 0.228822 Eh
Sum of electronic and zero-point Energies -617.434951 Eh
Sum of electronic and thermal Energies -617.419360 Eh
Sum of electronic and thermal Enthalpies -617.418415 Eh
Sum of electronic and thermal Free Energies -617.476894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4165 1.7186 -1.9479 2.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2805 -84.2495 -86.9495 -1.2046 -4.5375 1.7913

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