GENERAL INFO

Title: 000197268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1221.55520936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -2.3540 1.2588 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7916 -155.8613 -154.3858 17.2010 5.5123 -6.4770

JOB |

Energies

Energy Value Units
SCF Done: -1221.55520971 Eh
Zero-point correction 0.312853 Eh
Thermal correction to Energy 0.335174 Eh
Thermal correction to Enthalpy 0.336118 Eh
Thermal correction to Gibbs Free Energy 0.262175 Eh
Sum of electronic and zero-point Energies -1221.242357 Eh
Sum of electronic and thermal Energies -1221.220036 Eh
Sum of electronic and thermal Enthalpies -1221.219091 Eh
Sum of electronic and thermal Free Energies -1221.293035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 2.3648 1.2613 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2986 -155.6087 -154.5195 17.5956 -5.6721 6.2383

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