GENERAL INFO

Title: 000137686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 5 N 3 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: -1917.61955780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5950 0.1989 -0.9894 7.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0589 -125.1285 -128.0310 1.6625 -3.9739 2.5456

JOB |

Energies

Energy Value Units
SCF Done: -1917.61955777 Eh
Zero-point correction 0.118626 Eh
Thermal correction to Energy 0.136085 Eh
Thermal correction to Enthalpy 0.137029 Eh
Thermal correction to Gibbs Free Energy 0.071487 Eh
Sum of electronic and zero-point Energies -1917.500932 Eh
Sum of electronic and thermal Energies -1917.483473 Eh
Sum of electronic and thermal Enthalpies -1917.482529 Eh
Sum of electronic and thermal Free Energies -1917.548071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5644 0.0052 -1.2201 7.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3398 -123.6714 -129.1107 -0.0301 -5.6667 -0.1443

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