GENERAL INFO

Title: 000014682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9164
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: -869.817875575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3221 0.5980 -0.3201 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2692 -110.5682 -116.9431 6.2701 0.2818 -5.6231

JOB |

Energies

Energy Value Units
SCF Done: -869.817891893 Eh
Zero-point correction 0.282331 Eh
Thermal correction to Energy 0.299271 Eh
Thermal correction to Enthalpy 0.300215 Eh
Thermal correction to Gibbs Free Energy 0.235900 Eh
Sum of electronic and zero-point Energies -869.535561 Eh
Sum of electronic and thermal Energies -869.518621 Eh
Sum of electronic and thermal Enthalpies -869.517677 Eh
Sum of electronic and thermal Free Energies -869.581992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 0.3333 0.1109 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5704 -106.3455 -120.4708 2.1667 3.6987 -1.5373

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