GENERAL INFO

Title: 000239433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153963
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: -617.681822953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4346 -1.1121 -1.6531 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2090 -85.6764 -85.7552 -2.1470 3.5589 -2.4781

JOB |

Energies

Energy Value Units
SCF Done: -617.681768356 Eh
Zero-point correction 0.274591 Eh
Thermal correction to Energy 0.287696 Eh
Thermal correction to Enthalpy 0.288640 Eh
Thermal correction to Gibbs Free Energy 0.234431 Eh
Sum of electronic and zero-point Energies -617.407177 Eh
Sum of electronic and thermal Energies -617.394072 Eh
Sum of electronic and thermal Enthalpies -617.393128 Eh
Sum of electronic and thermal Free Energies -617.447338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2958 0.8754 -1.8179 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9921 -84.9074 -86.8591 -3.1246 -2.3568 2.4432

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