GENERAL INFO

Title: 000175380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -952.778270939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4639 -0.9165 -2.4683 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -112.3047 -117.5730 9.5133 -14.8905 -7.8912

JOB |

Energies

Energy Value Units
SCF Done: -952.778296425 Eh
Zero-point correction 0.229237 Eh
Thermal correction to Energy 0.245898 Eh
Thermal correction to Enthalpy 0.246842 Eh
Thermal correction to Gibbs Free Energy 0.183553 Eh
Sum of electronic and zero-point Energies -952.549059 Eh
Sum of electronic and thermal Energies -952.532398 Eh
Sum of electronic and thermal Enthalpies -952.531454 Eh
Sum of electronic and thermal Free Energies -952.594744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 -0.8136 -2.4993 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2543 -111.9586 -118.8643 11.3739 -14.8483 -7.1214

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