GENERAL INFO

Title: 000243220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152527
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: -807.208466703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 1.9536 -1.8108 2.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2507 -104.8578 -101.6186 -3.7588 -1.7964 3.1602

JOB |

Energies

Energy Value Units
SCF Done: -807.208492761 Eh
Zero-point correction 0.305870 Eh
Thermal correction to Energy 0.326320 Eh
Thermal correction to Enthalpy 0.327264 Eh
Thermal correction to Gibbs Free Energy 0.249571 Eh
Sum of electronic and zero-point Energies -806.902623 Eh
Sum of electronic and thermal Energies -806.882173 Eh
Sum of electronic and thermal Enthalpies -806.881229 Eh
Sum of electronic and thermal Free Energies -806.958922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 -0.9155 -2.5041 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3663 -99.6813 -106.8234 -3.5251 2.6577 -1.0931

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