GENERAL INFO

Title: 000297175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O6
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: -876.662467008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4973 -4.2277 3.8884 6.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7672 -106.7466 -94.6051 -13.5323 -2.3004 -3.9796

JOB |

Energies

Energy Value Units
SCF Done: -876.662459678 Eh
Zero-point correction 0.218668 Eh
Thermal correction to Energy 0.233955 Eh
Thermal correction to Enthalpy 0.234899 Eh
Thermal correction to Gibbs Free Energy 0.173259 Eh
Sum of electronic and zero-point Energies -876.443792 Eh
Sum of electronic and thermal Energies -876.428505 Eh
Sum of electronic and thermal Enthalpies -876.427561 Eh
Sum of electronic and thermal Free Energies -876.489201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1395 3.2491 4.3381 6.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1392 -104.7244 -94.4491 -13.1725 1.1210 1.9858

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