GENERAL INFO

Title: 000140265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 F 4 N 1 P 2
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: -1175.97441113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2747 -1.4999 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0164 -64.2307 -52.6648 0.0008 0.0010 3.0001

JOB |

Energies

Energy Value Units
SCF Done: -1175.97442652 Eh
Zero-point correction 0.053988 Eh
Thermal correction to Energy 0.064360 Eh
Thermal correction to Enthalpy 0.065304 Eh
Thermal correction to Gibbs Free Energy 0.016685 Eh
Sum of electronic and zero-point Energies -1175.920439 Eh
Sum of electronic and thermal Energies -1175.910067 Eh
Sum of electronic and thermal Enthalpies -1175.909123 Eh
Sum of electronic and thermal Free Energies -1175.957742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0446 -1.5243 1.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0164 -64.9542 -52.3112 0.0008 0.0000 -0.4218

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