GENERAL INFO

Title: 000001698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -839.820589949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.0190 -0.1852 0.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2458 -98.7683 -104.0262 -5.5576 0.1874 -0.2147

JOB |

Energies

Energy Value Units
SCF Done: -839.820587888 Eh
Zero-point correction 0.230922 Eh
Thermal correction to Energy 0.248869 Eh
Thermal correction to Enthalpy 0.249813 Eh
Thermal correction to Gibbs Free Energy 0.179306 Eh
Sum of electronic and zero-point Energies -839.589666 Eh
Sum of electronic and thermal Energies -839.571719 Eh
Sum of electronic and thermal Enthalpies -839.570775 Eh
Sum of electronic and thermal Free Energies -839.641282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -0.1858 -0.0112 0.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5611 -104.0309 -98.4455 0.1274 6.1040 0.0255

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