GENERAL INFO

Title: 000102076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 F 15 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: -2522.39091569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 -0.0777 0.8218 0.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9493 -206.8153 -201.4341 -1.8788 5.2411 0.7343

JOB |

Energies

Energy Value Units
SCF Done: -2522.39081729 Eh
Zero-point correction 0.143550 Eh
Thermal correction to Energy 0.174290 Eh
Thermal correction to Enthalpy 0.175234 Eh
Thermal correction to Gibbs Free Energy 0.079433 Eh
Sum of electronic and zero-point Energies -2522.247267 Eh
Sum of electronic and thermal Energies -2522.216527 Eh
Sum of electronic and thermal Enthalpies -2522.215583 Eh
Sum of electronic and thermal Free Energies -2522.311384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 -0.1871 -0.8066 0.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9714 -206.0551 -202.2107 2.4222 5.3381 0.7507

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