GENERAL INFO

Title: 000219205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129076
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: -617.633818397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2476 1.7867 0.7750 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4833 -84.6000 -81.7172 1.4631 -3.3863 -2.2388

JOB |

Energies

Energy Value Units
SCF Done: -617.633803293 Eh
Zero-point correction 0.273567 Eh
Thermal correction to Energy 0.287568 Eh
Thermal correction to Enthalpy 0.288512 Eh
Thermal correction to Gibbs Free Energy 0.231627 Eh
Sum of electronic and zero-point Energies -617.360236 Eh
Sum of electronic and thermal Energies -617.346236 Eh
Sum of electronic and thermal Enthalpies -617.345291 Eh
Sum of electronic and thermal Free Energies -617.402177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 -1.8683 0.5994 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5965 -85.1971 -80.9684 1.2283 3.4123 1.6118

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