GENERAL INFO

Title: 000242378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.421040657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1574 -0.0744 0.0350 0.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9127 -89.2473 -102.8640 -9.4028 8.1963 7.3785

JOB |

Energies

Energy Value Units
SCF Done: -770.420972913 Eh
Zero-point correction 0.322625 Eh
Thermal correction to Energy 0.342732 Eh
Thermal correction to Enthalpy 0.343676 Eh
Thermal correction to Gibbs Free Energy 0.272703 Eh
Sum of electronic and zero-point Energies -770.098348 Eh
Sum of electronic and thermal Energies -770.078241 Eh
Sum of electronic and thermal Enthalpies -770.077297 Eh
Sum of electronic and thermal Free Energies -770.148270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 -0.1103 -0.0589 0.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6343 -84.0659 -102.3158 3.8066 10.3985 -2.0043

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