GENERAL INFO

Title: 000149759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 4
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: -1148.58431231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3487 0.7006 0.9914 1.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5654 -134.6515 -159.0043 -4.9459 -3.6695 -1.3959

JOB |

Energies

Energy Value Units
SCF Done: -1148.58431477 Eh
Zero-point correction 0.343861 Eh
Thermal correction to Energy 0.364693 Eh
Thermal correction to Enthalpy 0.365637 Eh
Thermal correction to Gibbs Free Energy 0.295093 Eh
Sum of electronic and zero-point Energies -1148.240454 Eh
Sum of electronic and thermal Energies -1148.219622 Eh
Sum of electronic and thermal Enthalpies -1148.218678 Eh
Sum of electronic and thermal Free Energies -1148.289222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 0.7019 -0.9857 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5562 -134.4895 -158.9635 4.8458 -3.5719 1.4305

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