GENERAL INFO

Title: 000208305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122146
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: -807.151933223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9264 0.7559 0.0227 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4902 -96.4101 -99.7911 -0.4426 -1.7886 1.6222

JOB |

Energies

Energy Value Units
SCF Done: -807.151852694 Eh
Zero-point correction 0.309860 Eh
Thermal correction to Energy 0.326838 Eh
Thermal correction to Enthalpy 0.327782 Eh
Thermal correction to Gibbs Free Energy 0.266300 Eh
Sum of electronic and zero-point Energies -806.841993 Eh
Sum of electronic and thermal Energies -806.825015 Eh
Sum of electronic and thermal Enthalpies -806.824071 Eh
Sum of electronic and thermal Free Energies -806.885552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -0.7672 0.0485 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5526 -96.2530 -100.0044 0.5934 1.8369 1.2959

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