GENERAL INFO

Title: 000262817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.442973841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8823 0.7000 0.0941 1.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2621 -99.2546 -111.9403 -8.8912 -14.8052 -3.1413

JOB |

Energies

Energy Value Units
SCF Done: -808.442977418 Eh
Zero-point correction 0.328247 Eh
Thermal correction to Energy 0.348066 Eh
Thermal correction to Enthalpy 0.349010 Eh
Thermal correction to Gibbs Free Energy 0.277526 Eh
Sum of electronic and zero-point Energies -808.114730 Eh
Sum of electronic and thermal Energies -808.094912 Eh
Sum of electronic and thermal Enthalpies -808.093968 Eh
Sum of electronic and thermal Free Energies -808.165452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 0.7155 -0.0803 1.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2967 -99.6698 -111.6004 9.0259 -14.8093 3.3760

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