GENERAL INFO

Title: 000050097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -922.151818071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5018 0.8870 0.2988 1.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6448 -112.2654 -137.9438 -2.0356 4.6503 2.5541

JOB |

Energies

Energy Value Units
SCF Done: -922.151788521 Eh
Zero-point correction 0.321892 Eh
Thermal correction to Energy 0.340489 Eh
Thermal correction to Enthalpy 0.341433 Eh
Thermal correction to Gibbs Free Energy 0.276356 Eh
Sum of electronic and zero-point Energies -921.829896 Eh
Sum of electronic and thermal Energies -921.811299 Eh
Sum of electronic and thermal Enthalpies -921.810355 Eh
Sum of electronic and thermal Free Energies -921.875432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 0.8625 0.3291 1.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5470 -112.3112 -137.7865 -1.9566 4.5103 3.4670

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