GENERAL INFO

Title: 000112033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 3
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: -733.245756318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 0.8093 0.6987 2.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0428 -89.7175 -106.2621 1.7812 9.9063 2.1173

JOB |

Energies

Energy Value Units
SCF Done: -733.245753499 Eh
Zero-point correction 0.322428 Eh
Thermal correction to Energy 0.342357 Eh
Thermal correction to Enthalpy 0.343301 Eh
Thermal correction to Gibbs Free Energy 0.271328 Eh
Sum of electronic and zero-point Energies -732.923325 Eh
Sum of electronic and thermal Energies -732.903397 Eh
Sum of electronic and thermal Enthalpies -732.902453 Eh
Sum of electronic and thermal Free Energies -732.974425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 -0.7972 0.7709 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1385 -89.6684 -106.9764 1.8015 -9.5303 -2.0279

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