GENERAL INFO

Title: 000132028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1296.70857785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7458 -0.9033 -0.7827 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5183 -158.6047 -153.8216 -19.1287 -4.6500 -8.3709

JOB |

Energies

Energy Value Units
SCF Done: -1296.70857127 Eh
Zero-point correction 0.316345 Eh
Thermal correction to Energy 0.340286 Eh
Thermal correction to Enthalpy 0.341230 Eh
Thermal correction to Gibbs Free Energy 0.263191 Eh
Sum of electronic and zero-point Energies -1296.392226 Eh
Sum of electronic and thermal Energies -1296.368285 Eh
Sum of electronic and thermal Enthalpies -1296.367341 Eh
Sum of electronic and thermal Free Energies -1296.445381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7590 -0.8621 0.7647 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7629 -158.3598 -153.4327 19.3266 -4.3517 8.1796

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