GENERAL INFO

Title: 000224841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O7
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: -954.189614800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 -1.1903 -2.5820 2.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3126 -91.3865 -116.9232 0.8997 -7.2133 -3.7678

JOB |

Energies

Energy Value Units
SCF Done: -954.189593240 Eh
Zero-point correction 0.261617 Eh
Thermal correction to Energy 0.282269 Eh
Thermal correction to Enthalpy 0.283213 Eh
Thermal correction to Gibbs Free Energy 0.208093 Eh
Sum of electronic and zero-point Energies -953.927976 Eh
Sum of electronic and thermal Energies -953.907324 Eh
Sum of electronic and thermal Enthalpies -953.906380 Eh
Sum of electronic and thermal Free Energies -953.981500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 1.4433 2.4994 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0724 -91.6930 -115.8611 1.2807 9.0369 -4.2701

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