GENERAL INFO

Title: 000208302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 4
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: -807.152278772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 0.9175 2.1833 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5426 -98.0578 -97.8605 3.9505 2.5846 1.5922

JOB |

Energies

Energy Value Units
SCF Done: -807.152197870 Eh
Zero-point correction 0.310182 Eh
Thermal correction to Energy 0.326560 Eh
Thermal correction to Enthalpy 0.327504 Eh
Thermal correction to Gibbs Free Energy 0.266971 Eh
Sum of electronic and zero-point Energies -806.842016 Eh
Sum of electronic and thermal Energies -806.825638 Eh
Sum of electronic and thermal Enthalpies -806.824693 Eh
Sum of electronic and thermal Free Energies -806.885227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 -1.2387 2.0005 2.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0070 -97.0645 -98.3621 4.1407 -1.7471 -1.6528

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