GENERAL INFO

Title: 000240235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.676547111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 1.1882 1.1920 1.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5658 -87.1194 -80.8312 -3.1501 -5.7358 -3.7671

JOB |

Energies

Energy Value Units
SCF Done: -617.676487615 Eh
Zero-point correction 0.271443 Eh
Thermal correction to Energy 0.286848 Eh
Thermal correction to Enthalpy 0.287792 Eh
Thermal correction to Gibbs Free Energy 0.226835 Eh
Sum of electronic and zero-point Energies -617.405045 Eh
Sum of electronic and thermal Energies -617.389640 Eh
Sum of electronic and thermal Enthalpies -617.388695 Eh
Sum of electronic and thermal Free Energies -617.449653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4017 0.8942 1.4125 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9513 -85.0394 -82.3950 -1.9386 -6.3342 -4.4887

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