GENERAL INFO

Title: 000074659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -830.617947121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4810 -0.1004 -0.0093 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4603 -95.3525 -122.5740 -0.4745 -0.0164 0.0846

JOB |

Energies

Energy Value Units
SCF Done: -830.617945157 Eh
Zero-point correction 0.256566 Eh
Thermal correction to Energy 0.271525 Eh
Thermal correction to Enthalpy 0.272469 Eh
Thermal correction to Gibbs Free Energy 0.214741 Eh
Sum of electronic and zero-point Energies -830.361380 Eh
Sum of electronic and thermal Energies -830.346420 Eh
Sum of electronic and thermal Enthalpies -830.345476 Eh
Sum of electronic and thermal Free Energies -830.403204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 0.1033 -0.0003 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0528 -95.3560 -122.5743 0.3987 0.0016 0.0009

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