GENERAL INFO

Title: 000187343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 1 O 2
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: -942.824096440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4621 1.3066 -0.0548 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0523 -121.1698 -126.5960 -9.5819 4.8295 -1.2477

JOB |

Energies

Energy Value Units
SCF Done: -942.824082641 Eh
Zero-point correction 0.258562 Eh
Thermal correction to Energy 0.275168 Eh
Thermal correction to Enthalpy 0.276112 Eh
Thermal correction to Gibbs Free Energy 0.214839 Eh
Sum of electronic and zero-point Energies -942.565520 Eh
Sum of electronic and thermal Energies -942.548915 Eh
Sum of electronic and thermal Enthalpies -942.547971 Eh
Sum of electronic and thermal Free Energies -942.609244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 1.2458 -0.0377 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0393 -120.4893 -126.7158 -9.7832 4.4288 -1.1582

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