GENERAL INFO

Title: 000090981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1222.69965620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 -2.1838 -3.5271 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3544 -154.1534 -146.7745 -10.9409 -12.2314 5.9526

JOB |

Energies

Energy Value Units
SCF Done: -1222.69957352 Eh
Zero-point correction 0.336396 Eh
Thermal correction to Energy 0.359410 Eh
Thermal correction to Enthalpy 0.360354 Eh
Thermal correction to Gibbs Free Energy 0.284736 Eh
Sum of electronic and zero-point Energies -1222.363178 Eh
Sum of electronic and thermal Energies -1222.340164 Eh
Sum of electronic and thermal Enthalpies -1222.339219 Eh
Sum of electronic and thermal Free Energies -1222.414837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0614 -2.1392 3.4906 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5874 -155.3322 -146.9753 11.8400 -12.1120 -5.2493

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