GENERAL INFO

Title: 000124720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90654
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: -1296.72619998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8013 -0.7509 0.8203 4.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0711 -160.3736 -162.4644 16.2292 -0.7559 1.3918

JOB |

Energies

Energy Value Units
SCF Done: -1296.72619386 Eh
Zero-point correction 0.318215 Eh
Thermal correction to Energy 0.341048 Eh
Thermal correction to Enthalpy 0.341992 Eh
Thermal correction to Gibbs Free Energy 0.266411 Eh
Sum of electronic and zero-point Energies -1296.407979 Eh
Sum of electronic and thermal Energies -1296.385146 Eh
Sum of electronic and thermal Enthalpies -1296.384202 Eh
Sum of electronic and thermal Free Energies -1296.459783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8056 0.7332 -0.8116 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6991 -160.5586 -162.4603 -15.7410 0.4712 1.4460

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