GENERAL INFO

Title: 000219977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O6
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: -726.793270646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 1.0370 0.8812 1.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6815 -77.2597 -84.2573 11.9711 2.9004 1.1256

JOB |

Energies

Energy Value Units
SCF Done: -726.793241280 Eh
Zero-point correction 0.238453 Eh
Thermal correction to Energy 0.254133 Eh
Thermal correction to Enthalpy 0.255077 Eh
Thermal correction to Gibbs Free Energy 0.195237 Eh
Sum of electronic and zero-point Energies -726.554789 Eh
Sum of electronic and thermal Energies -726.539108 Eh
Sum of electronic and thermal Enthalpies -726.538164 Eh
Sum of electronic and thermal Free Energies -726.598004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8241 -1.4169 -0.0706 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0935 -77.5119 -82.8035 -12.2258 4.6864 -3.3779

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