GENERAL INFO

Title: 000126490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65448
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: -1296.63126932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3731 -3.2407 1.9099 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4939 -162.4813 -150.8252 -2.4133 -5.5442 2.5259

JOB |

Energies

Energy Value Units
SCF Done: -1296.63123183 Eh
Zero-point correction 0.321564 Eh
Thermal correction to Energy 0.343347 Eh
Thermal correction to Enthalpy 0.344292 Eh
Thermal correction to Gibbs Free Energy 0.265660 Eh
Sum of electronic and zero-point Energies -1296.309668 Eh
Sum of electronic and thermal Energies -1296.287884 Eh
Sum of electronic and thermal Enthalpies -1296.286940 Eh
Sum of electronic and thermal Free Energies -1296.365572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1834 -3.7943 0.7849 4.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4496 -163.2148 -150.3077 0.6782 -6.1756 -1.8865

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