GENERAL INFO

Title: 000177023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1219.12155720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9503 4.8272 0.1578 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9522 -158.4216 -144.8954 -23.0231 -1.7823 1.4187

JOB |

Energies

Energy Value Units
SCF Done: -1219.12158048 Eh
Zero-point correction 0.271874 Eh
Thermal correction to Energy 0.291819 Eh
Thermal correction to Enthalpy 0.292763 Eh
Thermal correction to Gibbs Free Energy 0.222329 Eh
Sum of electronic and zero-point Energies -1218.849707 Eh
Sum of electronic and thermal Energies -1218.829761 Eh
Sum of electronic and thermal Enthalpies -1218.828817 Eh
Sum of electronic and thermal Free Energies -1218.899252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1984 4.5074 0.7016 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1932 -156.1545 -144.8730 -23.6341 -4.0953 -0.0421

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