GENERAL INFO

Title: 000118370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 3 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: -2687.00208837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.0021 7.4523 7.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3876 -110.4198 -121.5520 0.0211 -0.0009 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -2687.00204355 Eh
Zero-point correction 0.133661 Eh
Thermal correction to Energy 0.150940 Eh
Thermal correction to Enthalpy 0.151884 Eh
Thermal correction to Gibbs Free Energy 0.087633 Eh
Sum of electronic and zero-point Energies -2686.868382 Eh
Sum of electronic and thermal Energies -2686.851104 Eh
Sum of electronic and thermal Enthalpies -2686.850160 Eh
Sum of electronic and thermal Free Energies -2686.914410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0046 -7.4523 7.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4310 -110.3790 -116.4480 0.0047 0.0093 0.0051

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