GENERAL INFO

Title: 000288784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.450362839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2454 1.4064 -5.6800 6.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7100 -132.8069 -132.8258 -4.1191 9.0096 4.6557

JOB |

Energies

Energy Value Units
SCF Done: -998.450346398 Eh
Zero-point correction 0.345614 Eh
Thermal correction to Energy 0.366274 Eh
Thermal correction to Enthalpy 0.367219 Eh
Thermal correction to Gibbs Free Energy 0.296044 Eh
Sum of electronic and zero-point Energies -998.104732 Eh
Sum of electronic and thermal Energies -998.084072 Eh
Sum of electronic and thermal Enthalpies -998.083128 Eh
Sum of electronic and thermal Free Energies -998.154302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 -0.7303 -5.9811 6.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1629 -129.6034 -137.7342 0.5753 7.6500 3.6477

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