GENERAL INFO

Title: 000299228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17F
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: -871.054096769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4531 1.4464 0.7477 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1933 -112.2420 -127.9041 -8.8780 -1.2185 -0.3740

JOB |

Energies

Energy Value Units
SCF Done: -871.054084391 Eh
Zero-point correction 0.306342 Eh
Thermal correction to Energy 0.323338 Eh
Thermal correction to Enthalpy 0.324282 Eh
Thermal correction to Gibbs Free Energy 0.262706 Eh
Sum of electronic and zero-point Energies -870.747742 Eh
Sum of electronic and thermal Energies -870.730746 Eh
Sum of electronic and thermal Enthalpies -870.729802 Eh
Sum of electronic and thermal Free Energies -870.791379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4737 -1.4380 0.7231 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4243 -111.9875 -127.9387 -8.8226 1.3016 0.4769

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