GENERAL INFO

Title: 000227854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.929644986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 -0.0526 -3.0785 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5991 -78.9833 -86.1893 0.4066 0.1109 -0.4957

JOB |

Energies

Energy Value Units
SCF Done: -617.929598470 Eh
Zero-point correction 0.286340 Eh
Thermal correction to Energy 0.302547 Eh
Thermal correction to Enthalpy 0.303491 Eh
Thermal correction to Gibbs Free Energy 0.241224 Eh
Sum of electronic and zero-point Energies -617.643259 Eh
Sum of electronic and thermal Energies -617.627052 Eh
Sum of electronic and thermal Enthalpies -617.626107 Eh
Sum of electronic and thermal Free Energies -617.688375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6240 0.1465 -3.1354 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8065 -79.0000 -86.4109 -0.0734 1.2254 0.2187

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