GENERAL INFO

Title: 000149419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.595820675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1352 1.5697 0.0009 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9409 -104.5535 -124.4957 4.6145 0.0014 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -806.595827401 Eh
Zero-point correction 0.269077 Eh
Thermal correction to Energy 0.283243 Eh
Thermal correction to Enthalpy 0.284187 Eh
Thermal correction to Gibbs Free Energy 0.228972 Eh
Sum of electronic and zero-point Energies -806.326751 Eh
Sum of electronic and thermal Energies -806.312584 Eh
Sum of electronic and thermal Enthalpies -806.311640 Eh
Sum of electronic and thermal Free Energies -806.366856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0943 1.5986 -0.0009 1.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2727 -104.3923 -124.4958 -4.9725 0.0014 -0.0032

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