GENERAL INFO

Title: 000160642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -998.303134220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 -1.6389 -1.3807 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6411 -125.9388 -145.6983 6.6619 2.3659 -8.1104

JOB |

Energies

Energy Value Units
SCF Done: -998.303103163 Eh
Zero-point correction 0.333801 Eh
Thermal correction to Energy 0.353979 Eh
Thermal correction to Enthalpy 0.354923 Eh
Thermal correction to Gibbs Free Energy 0.283574 Eh
Sum of electronic and zero-point Energies -997.969303 Eh
Sum of electronic and thermal Energies -997.949124 Eh
Sum of electronic and thermal Enthalpies -997.948180 Eh
Sum of electronic and thermal Free Energies -998.019529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3627 -1.1557 1.3714 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5106 -119.7952 -145.7298 -5.2732 5.9452 5.8722

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