GENERAL INFO

Title: 000014680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9157
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: -869.818019076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5469 -1.9139 -0.8909 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3635 -115.8265 -122.0045 -1.3416 1.3031 -3.1143

JOB |

Energies

Energy Value Units
SCF Done: -869.818037575 Eh
Zero-point correction 0.282402 Eh
Thermal correction to Energy 0.299349 Eh
Thermal correction to Enthalpy 0.300293 Eh
Thermal correction to Gibbs Free Energy 0.235952 Eh
Sum of electronic and zero-point Energies -869.535636 Eh
Sum of electronic and thermal Energies -869.518689 Eh
Sum of electronic and thermal Enthalpies -869.517744 Eh
Sum of electronic and thermal Free Energies -869.582085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 1.9698 -0.9290 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5319 -114.1697 -122.2029 -3.8329 -0.3299 3.1145

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