GENERAL INFO

Title: 000186993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 1 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: -944.992737093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 -1.5751 -1.9976 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0053 -108.6702 -134.0202 -6.9379 -3.2778 -6.4628

JOB |

Energies

Energy Value Units
SCF Done: -944.992709688 Eh
Zero-point correction 0.288559 Eh
Thermal correction to Energy 0.305962 Eh
Thermal correction to Enthalpy 0.306907 Eh
Thermal correction to Gibbs Free Energy 0.244211 Eh
Sum of electronic and zero-point Energies -944.704151 Eh
Sum of electronic and thermal Energies -944.686747 Eh
Sum of electronic and thermal Enthalpies -944.685803 Eh
Sum of electronic and thermal Free Energies -944.748499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5972 1.5874 1.9063 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6294 -108.3910 -133.1655 6.7326 3.5212 -6.8550

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