GENERAL INFO

Title: 000273930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2
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: -1000.59177053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5768 4.3045 -2.6906 6.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9530 -135.4703 -134.4749 8.1187 -0.9416 -2.1353

JOB |

Energies

Energy Value Units
SCF Done: -1000.59182580 Eh
Zero-point correction 0.375709 Eh
Thermal correction to Energy 0.397494 Eh
Thermal correction to Enthalpy 0.398438 Eh
Thermal correction to Gibbs Free Energy 0.319706 Eh
Sum of electronic and zero-point Energies -1000.216116 Eh
Sum of electronic and thermal Energies -1000.194332 Eh
Sum of electronic and thermal Enthalpies -1000.193388 Eh
Sum of electronic and thermal Free Energies -1000.272120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0387 -3.4242 3.2436 6.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3910 -133.8736 -134.3196 -6.4607 1.4977 -1.6883

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