GENERAL INFO

Title: 000289611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.214552132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3034 0.0169 0.8470 2.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5496 -99.1516 -108.3416 -2.3191 8.6558 2.7062

JOB |

Energies

Energy Value Units
SCF Done: -807.214560126 Eh
Zero-point correction 0.310174 Eh
Thermal correction to Energy 0.327815 Eh
Thermal correction to Enthalpy 0.328759 Eh
Thermal correction to Gibbs Free Energy 0.264536 Eh
Sum of electronic and zero-point Energies -806.904387 Eh
Sum of electronic and thermal Energies -806.886745 Eh
Sum of electronic and thermal Enthalpies -806.885801 Eh
Sum of electronic and thermal Free Energies -806.950024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2890 0.3120 0.8280 2.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3005 -98.4151 -109.2599 0.1348 8.6003 -0.6135

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