GENERAL INFO

Title: 000051027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1104.03143400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 -3.7181 1.9551 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4173 -133.4033 -125.5822 -18.3806 -5.5696 9.3494

JOB |

Energies

Energy Value Units
SCF Done: -1104.03143424 Eh
Zero-point correction 0.242324 Eh
Thermal correction to Energy 0.262931 Eh
Thermal correction to Enthalpy 0.263875 Eh
Thermal correction to Gibbs Free Energy 0.187967 Eh
Sum of electronic and zero-point Energies -1103.789110 Eh
Sum of electronic and thermal Energies -1103.768503 Eh
Sum of electronic and thermal Enthalpies -1103.767559 Eh
Sum of electronic and thermal Free Energies -1103.843467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9520 3.8287 1.7582 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8777 -134.6971 -125.1160 -18.9591 6.9691 -8.2893

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