GENERAL INFO

Title: 000149398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -921.007557193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6738 0.4236 -0.3259 0.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4324 -116.5807 -130.1900 0.7175 -0.2168 -6.1722

JOB |

Energies

Energy Value Units
SCF Done: -921.007546625 Eh
Zero-point correction 0.302586 Eh
Thermal correction to Energy 0.319314 Eh
Thermal correction to Enthalpy 0.320258 Eh
Thermal correction to Gibbs Free Energy 0.259567 Eh
Sum of electronic and zero-point Energies -920.704961 Eh
Sum of electronic and thermal Energies -920.688233 Eh
Sum of electronic and thermal Enthalpies -920.687289 Eh
Sum of electronic and thermal Free Energies -920.747980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6743 -0.4182 -0.3318 0.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2221 -116.7760 -130.0003 0.6484 0.1806 6.3737

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