GENERAL INFO

Title: 000072742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1142.11901624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5544 2.9510 -1.1213 4.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4658 -143.3225 -132.6447 -11.2805 -4.5533 -1.5583

JOB |

Energies

Energy Value Units
SCF Done: -1142.11900791 Eh
Zero-point correction 0.248494 Eh
Thermal correction to Energy 0.268503 Eh
Thermal correction to Enthalpy 0.269447 Eh
Thermal correction to Gibbs Free Energy 0.199943 Eh
Sum of electronic and zero-point Energies -1141.870514 Eh
Sum of electronic and thermal Energies -1141.850505 Eh
Sum of electronic and thermal Enthalpies -1141.849560 Eh
Sum of electronic and thermal Free Energies -1141.919065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5554 -3.0412 0.8421 4.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8075 -142.7370 -133.1928 10.6751 4.3986 -2.4176

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