GENERAL INFO

Title: 000001114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 6
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: -876.643725485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9610 -1.5430 0.5617 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3125 -85.1455 -113.0352 4.9175 -4.7920 -2.1187

JOB |

Energies

Energy Value Units
SCF Done: -876.643707769 Eh
Zero-point correction 0.215542 Eh
Thermal correction to Energy 0.232580 Eh
Thermal correction to Enthalpy 0.233525 Eh
Thermal correction to Gibbs Free Energy 0.168260 Eh
Sum of electronic and zero-point Energies -876.428166 Eh
Sum of electronic and thermal Energies -876.411127 Eh
Sum of electronic and thermal Enthalpies -876.410183 Eh
Sum of electronic and thermal Free Energies -876.475448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8833 1.7438 0.3353 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6353 -85.4028 -113.0631 5.2173 4.7878 -1.3492

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