GENERAL INFO

Title: 000085613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -837.397835039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4803 -1.3063 1.2564 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6579 -69.3978 -97.7134 8.3844 7.0559 0.0937

JOB |

Energies

Energy Value Units
SCF Done: -837.397835315 Eh
Zero-point correction 0.188102 Eh
Thermal correction to Energy 0.204133 Eh
Thermal correction to Enthalpy 0.205077 Eh
Thermal correction to Gibbs Free Energy 0.143248 Eh
Sum of electronic and zero-point Energies -837.209733 Eh
Sum of electronic and thermal Energies -837.193703 Eh
Sum of electronic and thermal Enthalpies -837.192758 Eh
Sum of electronic and thermal Free Energies -837.254587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 -1.2627 1.2606 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6434 -69.6942 -97.6452 8.7784 7.0932 -0.3153

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