GENERAL INFO

Title: 000114963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1295.45746254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9505 -2.2035 4.3626 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5708 -136.3601 -157.4184 9.2838 0.9802 -0.3137

JOB |

Energies

Energy Value Units
SCF Done: -1295.45744041 Eh
Zero-point correction 0.295039 Eh
Thermal correction to Energy 0.317731 Eh
Thermal correction to Enthalpy 0.318675 Eh
Thermal correction to Gibbs Free Energy 0.242382 Eh
Sum of electronic and zero-point Energies -1295.162401 Eh
Sum of electronic and thermal Energies -1295.139709 Eh
Sum of electronic and thermal Enthalpies -1295.138765 Eh
Sum of electronic and thermal Free Energies -1295.215058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 -2.9195 -3.9824 4.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2565 -138.2644 -155.8922 -9.7579 3.0982 -2.7344

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