GENERAL INFO

Title: 000269987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O6
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: -764.793667523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7405 -0.8534 -0.5622 2.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7798 -75.8382 -80.9500 2.2584 0.0012 4.9868

JOB |

Energies

Energy Value Units
SCF Done: -764.793640868 Eh
Zero-point correction 0.239999 Eh
Thermal correction to Energy 0.258135 Eh
Thermal correction to Enthalpy 0.259079 Eh
Thermal correction to Gibbs Free Energy 0.194186 Eh
Sum of electronic and zero-point Energies -764.553642 Eh
Sum of electronic and thermal Energies -764.535506 Eh
Sum of electronic and thermal Enthalpies -764.534561 Eh
Sum of electronic and thermal Free Energies -764.599455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 1.0433 0.4635 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8332 -73.0348 -82.7234 1.3534 3.5025 1.6185

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