GENERAL INFO

Title: 000144848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 2 N 1 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: -749.996033585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6604 -1.8396 0.5508 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7955 -46.9471 -57.9337 -3.6310 1.1916 -3.4523

JOB |

Energies

Energy Value Units
SCF Done: -749.996015254 Eh
Zero-point correction 0.075819 Eh
Thermal correction to Energy 0.083595 Eh
Thermal correction to Enthalpy 0.084539 Eh
Thermal correction to Gibbs Free Energy 0.042116 Eh
Sum of electronic and zero-point Energies -749.920196 Eh
Sum of electronic and thermal Energies -749.912421 Eh
Sum of electronic and thermal Enthalpies -749.911477 Eh
Sum of electronic and thermal Free Energies -749.953899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6033 -1.9658 -0.0933 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5129 -46.4198 -58.9195 3.4552 0.1994 0.3648

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