GENERAL INFO

Title: 000138018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 Cl 3 N 6 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: -2970.55717686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.0157 7.5096 7.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5232 -131.2621 -167.9054 -0.0242 0.0660 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -2970.55707339 Eh
Zero-point correction 0.265332 Eh
Thermal correction to Energy 0.291524 Eh
Thermal correction to Enthalpy 0.292468 Eh
Thermal correction to Gibbs Free Energy 0.207223 Eh
Sum of electronic and zero-point Energies -2970.291741 Eh
Sum of electronic and thermal Energies -2970.265550 Eh
Sum of electronic and thermal Enthalpies -2970.264605 Eh
Sum of electronic and thermal Free Energies -2970.349850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.0137 -7.5104 7.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4950 -131.2919 -165.9418 0.0864 -0.0242 -0.0248

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