GENERAL INFO

Title: 000013313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 2
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: -924.441492310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5387 -0.9532 -0.7415 6.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1256 -119.0158 -128.5052 3.0411 -9.2250 -1.1019

JOB |

Energies

Energy Value Units
SCF Done: -924.441568366 Eh
Zero-point correction 0.364106 Eh
Thermal correction to Energy 0.384069 Eh
Thermal correction to Enthalpy 0.385013 Eh
Thermal correction to Gibbs Free Energy 0.316916 Eh
Sum of electronic and zero-point Energies -924.077462 Eh
Sum of electronic and thermal Energies -924.057499 Eh
Sum of electronic and thermal Enthalpies -924.056555 Eh
Sum of electronic and thermal Free Energies -924.124653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5586 0.9095 0.6095 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5628 -119.3009 -128.3273 -1.7622 9.9083 -2.0517

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