GENERAL INFO

Title: 000143113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 5 N 4 P 3
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: -2051.40502123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7261 -0.0148 -0.9410 12.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9686 -144.0263 -147.7735 1.2956 -4.3405 3.5050

JOB |

Energies

Energy Value Units
SCF Done: -2051.40495924 Eh
Zero-point correction 0.190300 Eh
Thermal correction to Energy 0.212298 Eh
Thermal correction to Enthalpy 0.213243 Eh
Thermal correction to Gibbs Free Energy 0.134595 Eh
Sum of electronic and zero-point Energies -2051.214659 Eh
Sum of electronic and thermal Energies -2051.192661 Eh
Sum of electronic and thermal Enthalpies -2051.191717 Eh
Sum of electronic and thermal Free Energies -2051.270364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7134 0.0451 -1.1186 12.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2201 -142.0716 -149.5324 0.0523 5.7239 -0.9199

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