GENERAL INFO

Title: 000238022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H16Cl3N6P3
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: -2931.31349336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 0.4386 2.4721 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4494 -126.9743 -161.7907 1.3748 15.8102 -12.2937

JOB |

Energies

Energy Value Units
SCF Done: -2931.31362739 Eh
Zero-point correction 0.237826 Eh
Thermal correction to Energy 0.262670 Eh
Thermal correction to Enthalpy 0.263614 Eh
Thermal correction to Gibbs Free Energy 0.181077 Eh
Sum of electronic and zero-point Energies -2931.075801 Eh
Sum of electronic and thermal Energies -2931.050958 Eh
Sum of electronic and thermal Enthalpies -2931.050013 Eh
Sum of electronic and thermal Free Energies -2931.132551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 -0.3934 -2.4043 2.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0123 -126.1973 -156.9130 -2.4637 -22.6614 -5.3340

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