GENERAL INFO

Title: 000246242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl6N6P4
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: -4994.90257883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0330 3.5939 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2257 -247.1058 -256.3433 14.8622 0.1882 0.0604

JOB |

Energies

Energy Value Units
SCF Done: -4994.90257329 Eh
Zero-point correction 0.296375 Eh
Thermal correction to Energy 0.332587 Eh
Thermal correction to Enthalpy 0.333531 Eh
Thermal correction to Gibbs Free Energy 0.220403 Eh
Sum of electronic and zero-point Energies -4994.606199 Eh
Sum of electronic and thermal Energies -4994.569987 Eh
Sum of electronic and thermal Enthalpies -4994.569042 Eh
Sum of electronic and thermal Free Energies -4994.682171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 0.0125 -3.5940 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3076 -247.0231 -253.8213 -14.9974 -0.0380 -0.0181

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