GENERAL INFO

Title: 000241135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12FNO2
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: -1111.12810481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8117 0.3402 0.0712 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8036 -137.7878 -145.7007 6.8770 1.6475 8.2834

JOB |

Energies

Energy Value Units
SCF Done: -1111.12810400 Eh
Zero-point correction 0.269781 Eh
Thermal correction to Energy 0.288338 Eh
Thermal correction to Enthalpy 0.289282 Eh
Thermal correction to Gibbs Free Energy 0.222191 Eh
Sum of electronic and zero-point Energies -1110.858323 Eh
Sum of electronic and thermal Energies -1110.839766 Eh
Sum of electronic and thermal Enthalpies -1110.838822 Eh
Sum of electronic and thermal Free Energies -1110.905913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8107 -0.3534 0.0764 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3242 -137.8095 -145.6451 6.8790 -1.6531 -8.3173

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