GENERAL INFO

Title: 000223835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O8
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: -1370.62146197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7839 2.1154 -1.0866 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6228 -142.2540 -168.6640 -15.3062 12.8972 28.1254

JOB |

Energies

Energy Value Units
SCF Done: -1370.62152018 Eh
Zero-point correction 0.296937 Eh
Thermal correction to Energy 0.321324 Eh
Thermal correction to Enthalpy 0.322268 Eh
Thermal correction to Gibbs Free Energy 0.244000 Eh
Sum of electronic and zero-point Energies -1370.324583 Eh
Sum of electronic and thermal Energies -1370.300196 Eh
Sum of electronic and thermal Enthalpies -1370.299252 Eh
Sum of electronic and thermal Free Energies -1370.377520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1356 -1.9658 -1.0550 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0318 -149.6632 -166.1639 -12.5595 -8.2640 -30.4044

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