GENERAL INFO

Title: 000018762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -883.914321946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 -0.4483 0.0059 0.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4347 -118.5716 -134.6987 -5.4355 -0.1434 -0.1262

JOB |

Energies

Energy Value Units
SCF Done: -883.914325578 Eh
Zero-point correction 0.301436 Eh
Thermal correction to Energy 0.318159 Eh
Thermal correction to Enthalpy 0.319103 Eh
Thermal correction to Gibbs Free Energy 0.256884 Eh
Sum of electronic and zero-point Energies -883.612890 Eh
Sum of electronic and thermal Energies -883.596167 Eh
Sum of electronic and thermal Enthalpies -883.595222 Eh
Sum of electronic and thermal Free Energies -883.657442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1857 -0.4490 0.0023 0.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4578 -118.4823 -134.7007 -5.5304 -0.0015 0.0014

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