GENERAL INFO

Title: 000125662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65871
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: -960.218237474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 -1.6599 2.5211 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6043 -121.8386 -141.3020 2.6889 -14.7773 3.4535

JOB |

Energies

Energy Value Units
SCF Done: -960.218242395 Eh
Zero-point correction 0.327751 Eh
Thermal correction to Energy 0.345802 Eh
Thermal correction to Enthalpy 0.346746 Eh
Thermal correction to Gibbs Free Energy 0.282455 Eh
Sum of electronic and zero-point Energies -959.890491 Eh
Sum of electronic and thermal Energies -959.872441 Eh
Sum of electronic and thermal Enthalpies -959.871497 Eh
Sum of electronic and thermal Free Energies -959.935787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6162 1.6192 -2.5422 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6665 -121.7970 -141.1465 -2.4746 14.7652 3.0913

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