GENERAL INFO

Title: 000128899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1097.46453145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 1.6398 0.8179 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4485 -129.8571 -144.6250 7.8589 4.2478 -0.9153

JOB |

Energies

Energy Value Units
SCF Done: -1097.46450041 Eh
Zero-point correction 0.325497 Eh
Thermal correction to Energy 0.345489 Eh
Thermal correction to Enthalpy 0.346433 Eh
Thermal correction to Gibbs Free Energy 0.276678 Eh
Sum of electronic and zero-point Energies -1097.139003 Eh
Sum of electronic and thermal Energies -1097.119011 Eh
Sum of electronic and thermal Enthalpies -1097.118067 Eh
Sum of electronic and thermal Free Energies -1097.187822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 1.6598 0.8695 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7609 -129.3069 -144.6708 7.6072 4.5027 -0.4092

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