GENERAL INFO

Title: 000260515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O8
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: -1064.96914339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -1.9388 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3414 -124.6562 -123.2591 18.5454 -0.0037 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1064.96915178 Eh
Zero-point correction 0.226590 Eh
Thermal correction to Energy 0.247516 Eh
Thermal correction to Enthalpy 0.248460 Eh
Thermal correction to Gibbs Free Energy 0.175320 Eh
Sum of electronic and zero-point Energies -1064.742562 Eh
Sum of electronic and thermal Energies -1064.721636 Eh
Sum of electronic and thermal Enthalpies -1064.720692 Eh
Sum of electronic and thermal Free Energies -1064.793831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -1.9388 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4240 -123.5715 -122.5239 19.9599 0.0038 -0.0004

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