GENERAL INFO

Title: 000251297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155136
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: -617.657513859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -2.6267 -0.2741 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2656 -94.4280 -83.3171 -1.0545 -1.3677 -0.8281

JOB |

Energies

Energy Value Units
SCF Done: -617.657475865 Eh
Zero-point correction 0.273460 Eh
Thermal correction to Energy 0.288810 Eh
Thermal correction to Enthalpy 0.289754 Eh
Thermal correction to Gibbs Free Energy 0.227486 Eh
Sum of electronic and zero-point Energies -617.384016 Eh
Sum of electronic and thermal Energies -617.368666 Eh
Sum of electronic and thermal Enthalpies -617.367722 Eh
Sum of electronic and thermal Free Energies -617.429990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1364 -2.6083 -0.3026 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2191 -94.4588 -83.5238 0.8460 -0.9872 -1.6589

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