GENERAL INFO

Title: 000288787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183872
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: -923.379014766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 4.5724 0.2816 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4371 -132.1896 -131.9294 -0.3000 -2.0589 -4.9023

JOB |

Energies

Energy Value Units
SCF Done: -923.379027296 Eh
Zero-point correction 0.340384 Eh
Thermal correction to Energy 0.360034 Eh
Thermal correction to Enthalpy 0.360978 Eh
Thermal correction to Gibbs Free Energy 0.292309 Eh
Sum of electronic and zero-point Energies -923.038644 Eh
Sum of electronic and thermal Energies -923.018993 Eh
Sum of electronic and thermal Enthalpies -923.018049 Eh
Sum of electronic and thermal Free Energies -923.086719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 4.5005 -0.9636 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4700 -131.2447 -133.5826 0.4512 -1.5225 4.9161

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