GENERAL INFO

Title: 000140988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 3 P 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: -1332.59427267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 0.0363 -3.4790 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7899 -124.1806 -140.4195 0.3444 0.1164 0.1295

JOB |

Energies

Energy Value Units
SCF Done: -1332.59426356 Eh
Zero-point correction 0.243219 Eh
Thermal correction to Energy 0.262254 Eh
Thermal correction to Enthalpy 0.263198 Eh
Thermal correction to Gibbs Free Energy 0.192211 Eh
Sum of electronic and zero-point Energies -1332.351044 Eh
Sum of electronic and thermal Energies -1332.332010 Eh
Sum of electronic and thermal Enthalpies -1332.331066 Eh
Sum of electronic and thermal Free Energies -1332.402053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 0.0302 -3.4814 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3738 -123.6004 -140.4383 0.0774 -0.0580 -0.2417

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