GENERAL INFO

Title: 000160477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102094
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: -1221.48953338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 -2.1316 -0.4543 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3868 -142.2646 -148.5588 -6.3110 -0.5360 -14.2755

JOB |

Energies

Energy Value Units
SCF Done: -1221.48954430 Eh
Zero-point correction 0.315842 Eh
Thermal correction to Energy 0.337514 Eh
Thermal correction to Enthalpy 0.338458 Eh
Thermal correction to Gibbs Free Energy 0.264853 Eh
Sum of electronic and zero-point Energies -1221.173702 Eh
Sum of electronic and thermal Energies -1221.152031 Eh
Sum of electronic and thermal Enthalpies -1221.151087 Eh
Sum of electronic and thermal Free Energies -1221.224691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 1.8651 -1.1055 2.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9675 -134.8158 -156.2691 -6.1996 2.6921 9.6788

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