GENERAL INFO

Title: 000070826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5
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: -763.468071006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6587 5.2985 0.3554 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8985 -85.8041 -89.4176 1.6027 -0.7384 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -763.468049377 Eh
Zero-point correction 0.206008 Eh
Thermal correction to Energy 0.221478 Eh
Thermal correction to Enthalpy 0.222422 Eh
Thermal correction to Gibbs Free Energy 0.163481 Eh
Sum of electronic and zero-point Energies -763.262042 Eh
Sum of electronic and thermal Energies -763.246571 Eh
Sum of electronic and thermal Enthalpies -763.245627 Eh
Sum of electronic and thermal Free Energies -763.304569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 5.3004 0.3957 5.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8728 -86.5302 -89.4956 1.6413 0.3832 -0.2896

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