GENERAL INFO

Title: 000157507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95026
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: -1148.58531558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8338 -3.6035 1.1405 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1395 -130.1577 -159.3143 19.3124 -11.1162 1.6885

JOB |

Energies

Energy Value Units
SCF Done: -1148.58529781 Eh
Zero-point correction 0.344023 Eh
Thermal correction to Energy 0.364602 Eh
Thermal correction to Enthalpy 0.365546 Eh
Thermal correction to Gibbs Free Energy 0.295817 Eh
Sum of electronic and zero-point Energies -1148.241275 Eh
Sum of electronic and thermal Energies -1148.220696 Eh
Sum of electronic and thermal Enthalpies -1148.219751 Eh
Sum of electronic and thermal Free Energies -1148.289481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8038 -3.5941 1.1902 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3150 -130.5856 -159.5211 18.2538 -10.8847 1.5942

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