GENERAL INFO

Title: 000061985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44607
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: -732.085038604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0675 1.3376 1.5334 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6222 -100.4457 -95.7043 -2.1786 -4.4548 -5.0648

JOB |

Energies

Energy Value Units
SCF Done: -732.084977185 Eh
Zero-point correction 0.303973 Eh
Thermal correction to Energy 0.321380 Eh
Thermal correction to Enthalpy 0.322324 Eh
Thermal correction to Gibbs Free Energy 0.254134 Eh
Sum of electronic and zero-point Energies -731.781004 Eh
Sum of electronic and thermal Energies -731.763598 Eh
Sum of electronic and thermal Enthalpies -731.762653 Eh
Sum of electronic and thermal Free Energies -731.830843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 -1.6644 1.1823 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1736 -102.4603 -93.5826 -3.6954 4.1844 3.3711

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