GENERAL INFO

Title: 000076806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 7
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: -1332.39284183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5523 -1.7431 -5.0611 5.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4012 -137.0923 -173.5161 7.9194 -5.8966 -3.4555

JOB |

Energies

Energy Value Units
SCF Done: -1332.39285223 Eh
Zero-point correction 0.279899 Eh
Thermal correction to Energy 0.302162 Eh
Thermal correction to Enthalpy 0.303106 Eh
Thermal correction to Gibbs Free Energy 0.228099 Eh
Sum of electronic and zero-point Energies -1332.112953 Eh
Sum of electronic and thermal Energies -1332.090690 Eh
Sum of electronic and thermal Enthalpies -1332.089746 Eh
Sum of electronic and thermal Free Energies -1332.164753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4495 1.6679 -5.0966 5.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6662 -137.0159 -173.4697 7.9971 5.9483 3.1180

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