GENERAL INFO

Title: 000151543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99340
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: -1296.67106900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4825 6.0080 4.5585 7.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2934 -138.8741 -153.4116 9.2070 12.7902 -8.2930

JOB |

Energies

Energy Value Units
SCF Done: -1296.67109689 Eh
Zero-point correction 0.318507 Eh
Thermal correction to Energy 0.341687 Eh
Thermal correction to Enthalpy 0.342632 Eh
Thermal correction to Gibbs Free Energy 0.264850 Eh
Sum of electronic and zero-point Energies -1296.352590 Eh
Sum of electronic and thermal Energies -1296.329409 Eh
Sum of electronic and thermal Enthalpies -1296.328465 Eh
Sum of electronic and thermal Free Energies -1296.406246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9168 -5.8577 4.4959 7.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2533 -137.2856 -154.1073 5.6500 -14.0552 7.6760

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