GENERAL INFO

Title: 000000809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1347
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: -837.353569251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9971 0.1702 -0.4428 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1217 -94.5071 -77.2610 6.8269 -8.0046 0.2151

JOB |

Energies

Energy Value Units
SCF Done: -837.353577798 Eh
Zero-point correction 0.187332 Eh
Thermal correction to Energy 0.202681 Eh
Thermal correction to Enthalpy 0.203625 Eh
Thermal correction to Gibbs Free Energy 0.142483 Eh
Sum of electronic and zero-point Energies -837.166245 Eh
Sum of electronic and thermal Energies -837.150897 Eh
Sum of electronic and thermal Enthalpies -837.149953 Eh
Sum of electronic and thermal Free Energies -837.211095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0416 0.3419 -0.1326 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8209 -75.8522 -94.1127 -5.0286 6.2889 -0.3209

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