GENERAL INFO

Title: 000094966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61432
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: -845.807281951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9248 -0.9482 -2.3258 3.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1044 -115.9210 -115.8404 2.4528 -2.0428 -2.9047

JOB |

Energies

Energy Value Units
SCF Done: -845.807248143 Eh
Zero-point correction 0.294853 Eh
Thermal correction to Energy 0.312054 Eh
Thermal correction to Enthalpy 0.312998 Eh
Thermal correction to Gibbs Free Energy 0.246846 Eh
Sum of electronic and zero-point Energies -845.512395 Eh
Sum of electronic and thermal Energies -845.495194 Eh
Sum of electronic and thermal Enthalpies -845.494250 Eh
Sum of electronic and thermal Free Energies -845.560402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8431 1.2836 -2.2303 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3599 -116.7552 -115.6898 1.4590 2.2941 2.5520

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