GENERAL INFO

Title: 000153911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.367496391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 1.1464 -0.8490 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0740 -66.4537 -68.6888 17.2035 2.0550 2.5439

JOB |

Energies

Energy Value Units
SCF Done: -539.367448845 Eh
Zero-point correction 0.230422 Eh
Thermal correction to Energy 0.244702 Eh
Thermal correction to Enthalpy 0.245647 Eh
Thermal correction to Gibbs Free Energy 0.185981 Eh
Sum of electronic and zero-point Energies -539.137026 Eh
Sum of electronic and thermal Energies -539.122746 Eh
Sum of electronic and thermal Enthalpies -539.121802 Eh
Sum of electronic and thermal Free Energies -539.181468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -0.9514 1.0795 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2416 -66.0409 -69.6787 -17.4088 1.6065 2.0407

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