GENERAL INFO

Title: 000147318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -882.724920240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2133 1.2033 -1.4437 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2071 -97.3353 -136.9000 0.0748 -0.5548 -6.8071

JOB |

Energies

Energy Value Units
SCF Done: -882.724834834 Eh
Zero-point correction 0.281931 Eh
Thermal correction to Energy 0.297712 Eh
Thermal correction to Enthalpy 0.298656 Eh
Thermal correction to Gibbs Free Energy 0.239506 Eh
Sum of electronic and zero-point Energies -882.442904 Eh
Sum of electronic and thermal Energies -882.427123 Eh
Sum of electronic and thermal Enthalpies -882.426179 Eh
Sum of electronic and thermal Free Energies -882.485329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1832 1.2188 -1.4348 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1890 -97.4870 -136.9559 -0.2582 0.0045 -6.4859

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