GENERAL INFO

Title: 000243668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.903115615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5075 -1.8859 -2.1297 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5844 -84.2063 -85.1043 5.5473 -6.7410 -1.1388

JOB |

Energies

Energy Value Units
SCF Done: -691.903080916 Eh
Zero-point correction 0.267891 Eh
Thermal correction to Energy 0.285558 Eh
Thermal correction to Enthalpy 0.286502 Eh
Thermal correction to Gibbs Free Energy 0.219585 Eh
Sum of electronic and zero-point Energies -691.635190 Eh
Sum of electronic and thermal Energies -691.617523 Eh
Sum of electronic and thermal Enthalpies -691.616579 Eh
Sum of electronic and thermal Free Energies -691.683496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3904 -1.3997 -2.4974 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6112 -84.1620 -86.9137 6.6259 -5.1636 -0.5271

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