GENERAL INFO

Title: 000189835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -923.344643754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -0.0203 -0.9417 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5971 -116.9297 -131.4027 20.6235 0.8958 1.1241

JOB |

Energies

Energy Value Units
SCF Done: -923.344589252 Eh
Zero-point correction 0.346241 Eh
Thermal correction to Energy 0.363980 Eh
Thermal correction to Enthalpy 0.364925 Eh
Thermal correction to Gibbs Free Energy 0.300243 Eh
Sum of electronic and zero-point Energies -922.998348 Eh
Sum of electronic and thermal Energies -922.980609 Eh
Sum of electronic and thermal Enthalpies -922.979665 Eh
Sum of electronic and thermal Free Energies -923.044346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 -0.1154 0.9376 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2172 -117.2417 -131.6012 -20.7100 -1.1468 0.4834

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