GENERAL INFO

Title: 000183221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.828873152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 1.9845 0.3725 2.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4189 -104.0752 -129.7937 10.3987 1.3016 1.1495

JOB |

Energies

Energy Value Units
SCF Done: -845.828882435 Eh
Zero-point correction 0.296405 Eh
Thermal correction to Energy 0.312882 Eh
Thermal correction to Enthalpy 0.313826 Eh
Thermal correction to Gibbs Free Energy 0.253087 Eh
Sum of electronic and zero-point Energies -845.532477 Eh
Sum of electronic and thermal Energies -845.516000 Eh
Sum of electronic and thermal Enthalpies -845.515056 Eh
Sum of electronic and thermal Free Energies -845.575795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -1.9771 -0.3448 2.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2889 -104.7288 -129.8043 -10.1158 -1.3281 0.7355

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