GENERAL INFO

Title: 000108262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86103
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: -539.435530374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5533 0.4611 -0.9320 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1514 -64.3472 -66.5666 -8.4762 -2.6543 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -539.435520128 Eh
Zero-point correction 0.229451 Eh
Thermal correction to Energy 0.243774 Eh
Thermal correction to Enthalpy 0.244718 Eh
Thermal correction to Gibbs Free Energy 0.186532 Eh
Sum of electronic and zero-point Energies -539.206069 Eh
Sum of electronic and thermal Energies -539.191746 Eh
Sum of electronic and thermal Enthalpies -539.190802 Eh
Sum of electronic and thermal Free Energies -539.248988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5449 -0.9281 -0.5119 2.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0353 -65.0969 -66.1311 -5.9128 6.8940 -0.6877

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