GENERAL INFO

Title: 000226599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O5
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: -688.437653920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 -2.9227 -2.6141 3.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9236 -78.3666 -74.0059 -19.7768 -8.1532 -2.5244

JOB |

Energies

Energy Value Units
SCF Done: -688.437657266 Eh
Zero-point correction 0.214037 Eh
Thermal correction to Energy 0.229950 Eh
Thermal correction to Enthalpy 0.230894 Eh
Thermal correction to Gibbs Free Energy 0.167417 Eh
Sum of electronic and zero-point Energies -688.223620 Eh
Sum of electronic and thermal Energies -688.207708 Eh
Sum of electronic and thermal Enthalpies -688.206764 Eh
Sum of electronic and thermal Free Energies -688.270240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 2.9132 2.6483 3.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2555 -79.8076 -74.3647 19.8032 8.3526 -3.1895

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