GENERAL INFO

Title: 000117763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 4 N 3 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: -2421.17412312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9279 -0.0041 0.0314 0.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2451 -97.9006 -90.4226 -0.0287 -0.2051 0.2506

JOB |

Energies

Energy Value Units
SCF Done: -2421.17412166 Eh
Zero-point correction 0.028952 Eh
Thermal correction to Energy 0.039776 Eh
Thermal correction to Enthalpy 0.040720 Eh
Thermal correction to Gibbs Free Energy -0.010015 Eh
Sum of electronic and zero-point Energies -2421.145169 Eh
Sum of electronic and thermal Energies -2421.134346 Eh
Sum of electronic and thermal Enthalpies -2421.133402 Eh
Sum of electronic and thermal Free Energies -2421.184137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9284 0.0012 -0.0059 0.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6952 -97.9091 -90.4054 -0.0038 -0.0117 -0.0082

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