GENERAL INFO

Title: 000047506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31294
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: -830.614695888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0574 1.8877 0.0000 2.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0850 -100.4532 -122.5706 9.0604 -0.0029 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -830.614703564 Eh
Zero-point correction 0.257359 Eh
Thermal correction to Energy 0.271154 Eh
Thermal correction to Enthalpy 0.272098 Eh
Thermal correction to Gibbs Free Energy 0.217417 Eh
Sum of electronic and zero-point Energies -830.357344 Eh
Sum of electronic and thermal Energies -830.343550 Eh
Sum of electronic and thermal Enthalpies -830.342606 Eh
Sum of electronic and thermal Free Energies -830.397287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1083 1.8308 0.0000 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4409 -100.0339 -122.5708 -8.7659 -0.0030 -0.0033

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