GENERAL INFO

Title: 000227189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.243833983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5504 -2.9647 -0.8318 3.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7027 -97.4198 -91.3618 1.8868 3.5605 -3.9438

JOB |

Energies

Energy Value Units
SCF Done: -695.243772207 Eh
Zero-point correction 0.322334 Eh
Thermal correction to Energy 0.339337 Eh
Thermal correction to Enthalpy 0.340281 Eh
Thermal correction to Gibbs Free Energy 0.273945 Eh
Sum of electronic and zero-point Energies -694.921438 Eh
Sum of electronic and thermal Energies -694.904435 Eh
Sum of electronic and thermal Enthalpies -694.903491 Eh
Sum of electronic and thermal Free Energies -694.969828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5290 -3.0704 0.4036 3.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5414 -98.5216 -90.3496 -2.1585 3.1958 2.8901

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