GENERAL INFO

Title: 000045919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.907636345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 0.9828 -2.0373 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4905 -85.0580 -76.4038 8.4840 -7.4401 2.6381

JOB |

Energies

Energy Value Units
SCF Done: -617.907625849 Eh
Zero-point correction 0.287188 Eh
Thermal correction to Energy 0.303045 Eh
Thermal correction to Enthalpy 0.303990 Eh
Thermal correction to Gibbs Free Energy 0.243795 Eh
Sum of electronic and zero-point Energies -617.620438 Eh
Sum of electronic and thermal Energies -617.604580 Eh
Sum of electronic and thermal Enthalpies -617.603636 Eh
Sum of electronic and thermal Free Energies -617.663831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -0.8850 -2.0822 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5640 -84.6143 -76.5728 8.1213 7.9002 -2.9140

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