GENERAL INFO

Title: 000145237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79484
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: -1148.46684286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0044 0.0003 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8514 -154.1466 -145.5162 1.3060 30.8817 0.4217

JOB |

Energies

Energy Value Units
SCF Done: -1148.46683824 Eh
Zero-point correction 0.333639 Eh
Thermal correction to Energy 0.359561 Eh
Thermal correction to Enthalpy 0.360505 Eh
Thermal correction to Gibbs Free Energy 0.270150 Eh
Sum of electronic and zero-point Energies -1148.133200 Eh
Sum of electronic and thermal Energies -1148.107277 Eh
Sum of electronic and thermal Enthalpies -1148.106333 Eh
Sum of electronic and thermal Free Energies -1148.196688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0001 -0.0044 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7927 -145.5547 -154.1687 -30.8567 0.0922 0.0414

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