GENERAL INFO

Title: 000192880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.121015960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7594 1.8163 0.7253 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8888 -102.3081 -99.2953 -5.6546 -6.8632 3.1441

JOB |

Energies

Energy Value Units
SCF Done: -732.121001812 Eh
Zero-point correction 0.307808 Eh
Thermal correction to Energy 0.323854 Eh
Thermal correction to Enthalpy 0.324798 Eh
Thermal correction to Gibbs Free Energy 0.263373 Eh
Sum of electronic and zero-point Energies -731.813194 Eh
Sum of electronic and thermal Energies -731.797148 Eh
Sum of electronic and thermal Enthalpies -731.796203 Eh
Sum of electronic and thermal Free Energies -731.857629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6933 -1.9334 -0.7601 4.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5500 -103.0037 -99.1113 5.3241 7.1640 2.7724

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