GENERAL INFO

Title: 000281685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O2
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: -923.389666322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 0.2192 0.2732 3.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2086 -108.2661 -133.7855 -3.4918 -2.2350 0.9651

JOB |

Energies

Energy Value Units
SCF Done: -923.389658076 Eh
Zero-point correction 0.341417 Eh
Thermal correction to Energy 0.362421 Eh
Thermal correction to Enthalpy 0.363365 Eh
Thermal correction to Gibbs Free Energy 0.291756 Eh
Sum of electronic and zero-point Energies -923.048241 Eh
Sum of electronic and thermal Energies -923.027237 Eh
Sum of electronic and thermal Enthalpies -923.026293 Eh
Sum of electronic and thermal Free Energies -923.097902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0669 -0.2650 -0.2498 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8798 -108.2954 -133.8521 3.5594 2.4672 -0.1164

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