GENERAL INFO

Title: 000187529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.102250499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9422 1.1097 0.3584 3.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6582 -117.0244 -136.4067 9.8001 1.6883 1.3705

JOB |

Energies

Energy Value Units
SCF Done: -960.102237897 Eh
Zero-point correction 0.326566 Eh
Thermal correction to Energy 0.345131 Eh
Thermal correction to Enthalpy 0.346075 Eh
Thermal correction to Gibbs Free Energy 0.280534 Eh
Sum of electronic and zero-point Energies -959.775672 Eh
Sum of electronic and thermal Energies -959.757107 Eh
Sum of electronic and thermal Enthalpies -959.756163 Eh
Sum of electronic and thermal Free Energies -959.821704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9244 -1.1368 -0.4144 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -117.0537 -136.5650 -9.7782 -1.6966 0.6383

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