GENERAL INFO

Title: 000259647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.127388449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.9691 0.0036 0.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0698 -136.7769 -113.6395 -0.0407 7.5102 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -922.127421020 Eh
Zero-point correction 0.320790 Eh
Thermal correction to Energy 0.339756 Eh
Thermal correction to Enthalpy 0.340700 Eh
Thermal correction to Gibbs Free Energy 0.268453 Eh
Sum of electronic and zero-point Energies -921.806631 Eh
Sum of electronic and thermal Energies -921.787665 Eh
Sum of electronic and thermal Enthalpies -921.786721 Eh
Sum of electronic and thermal Free Energies -921.858968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.0033 0.9693 0.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8893 -112.8190 -136.8943 -7.4413 0.0361 0.0048

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