GENERAL INFO

Title: 000142351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76457
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: -539.421270185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9374 0.3836 0.3982 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5904 -67.9673 -67.2146 3.1069 -1.9366 1.4042

JOB |

Energies

Energy Value Units
SCF Done: -539.421273709 Eh
Zero-point correction 0.232526 Eh
Thermal correction to Energy 0.244637 Eh
Thermal correction to Enthalpy 0.245582 Eh
Thermal correction to Gibbs Free Energy 0.196227 Eh
Sum of electronic and zero-point Energies -539.188748 Eh
Sum of electronic and thermal Energies -539.176636 Eh
Sum of electronic and thermal Enthalpies -539.175692 Eh
Sum of electronic and thermal Free Energies -539.225047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 -0.4874 0.2992 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3248 -67.7930 -67.5571 2.8333 2.1475 -1.5306

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