GENERAL INFO

Title: 000196418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1220.32119359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 -2.2306 0.6673 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9089 -142.9793 -149.6541 -1.4655 -0.1696 5.4766

JOB |

Energies

Energy Value Units
SCF Done: -1220.32117427 Eh
Zero-point correction 0.292702 Eh
Thermal correction to Energy 0.314321 Eh
Thermal correction to Enthalpy 0.315265 Eh
Thermal correction to Gibbs Free Energy 0.241917 Eh
Sum of electronic and zero-point Energies -1220.028473 Eh
Sum of electronic and thermal Energies -1220.006853 Eh
Sum of electronic and thermal Enthalpies -1220.005909 Eh
Sum of electronic and thermal Free Energies -1220.079257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8770 2.2609 0.6059 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6391 -143.2234 -149.4331 -0.8204 -0.2921 -5.5377

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