GENERAL INFO

Title: 000292774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O7
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: -1294.28591160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8962 9.6079 -0.8765 11.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9270 -176.8346 -144.1125 -8.1260 -2.3729 -0.8606

JOB |

Energies

Energy Value Units
SCF Done: -1294.28590601 Eh
Zero-point correction 0.272354 Eh
Thermal correction to Energy 0.295110 Eh
Thermal correction to Enthalpy 0.296054 Eh
Thermal correction to Gibbs Free Energy 0.219754 Eh
Sum of electronic and zero-point Energies -1294.013552 Eh
Sum of electronic and thermal Energies -1293.990796 Eh
Sum of electronic and thermal Enthalpies -1293.989852 Eh
Sum of electronic and thermal Free Energies -1294.066152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8772 6.7639 -1.8132 11.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8134 -167.3880 -144.1310 -17.0327 -1.0062 2.5653

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