GENERAL INFO

Title: 000050094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 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: -869.853956743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 -1.3797 0.7578 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8117 -108.8260 -128.7347 -0.3929 1.3872 1.3317

JOB |

Energies

Energy Value Units
SCF Done: -869.853990253 Eh
Zero-point correction 0.283785 Eh
Thermal correction to Energy 0.300161 Eh
Thermal correction to Enthalpy 0.301105 Eh
Thermal correction to Gibbs Free Energy 0.240890 Eh
Sum of electronic and zero-point Energies -869.570205 Eh
Sum of electronic and thermal Energies -869.553829 Eh
Sum of electronic and thermal Enthalpies -869.552885 Eh
Sum of electronic and thermal Free Energies -869.613100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1458 1.4240 0.6831 1.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8900 -108.9191 -128.3896 -0.7429 -1.9276 -2.2742

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