GENERAL INFO

Title: 000094257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61903
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: -1221.52109498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1695 0.7765 -0.8966 5.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8656 -159.6926 -146.3813 18.4604 -2.8407 -5.1078

JOB |

Energies

Energy Value Units
SCF Done: -1221.52107492 Eh
Zero-point correction 0.315348 Eh
Thermal correction to Energy 0.337202 Eh
Thermal correction to Enthalpy 0.338146 Eh
Thermal correction to Gibbs Free Energy 0.265431 Eh
Sum of electronic and zero-point Energies -1221.205727 Eh
Sum of electronic and thermal Energies -1221.183873 Eh
Sum of electronic and thermal Enthalpies -1221.182929 Eh
Sum of electronic and thermal Free Energies -1221.255644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1894 -0.7013 0.8416 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9948 -160.1173 -146.7924 -18.4392 2.2312 -5.3463

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