GENERAL INFO

Title: 000253402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15F
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: -1022.09071983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 -0.5532 -1.6490 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9601 -122.9030 -150.3546 6.3647 3.5900 1.8870

JOB |

Energies

Energy Value Units
SCF Done: -1022.09060078 Eh
Zero-point correction 0.308233 Eh
Thermal correction to Energy 0.325604 Eh
Thermal correction to Enthalpy 0.326548 Eh
Thermal correction to Gibbs Free Energy 0.263190 Eh
Sum of electronic and zero-point Energies -1021.782368 Eh
Sum of electronic and thermal Energies -1021.764997 Eh
Sum of electronic and thermal Enthalpies -1021.764053 Eh
Sum of electronic and thermal Free Energies -1021.827410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6104 -0.5224 -1.6512 1.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4221 -123.5424 -150.2680 6.1519 3.7244 1.7228

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