GENERAL INFO

Title: 000078565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 3 O 1 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: -1913.94805200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 -0.1251 4.1387 4.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3576 -78.3615 -82.8969 0.0124 0.1253 0.1231

JOB |

Energies

Energy Value Units
SCF Done: -1913.94805318 Eh
Zero-point correction 0.088965 Eh
Thermal correction to Energy 0.099973 Eh
Thermal correction to Enthalpy 0.100918 Eh
Thermal correction to Gibbs Free Energy 0.049377 Eh
Sum of electronic and zero-point Energies -1913.859088 Eh
Sum of electronic and thermal Energies -1913.848080 Eh
Sum of electronic and thermal Enthalpies -1913.847136 Eh
Sum of electronic and thermal Free Energies -1913.898676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.0170 -4.1415 4.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3719 -78.3409 -85.2748 0.0014 0.0247 0.0713

Report data Creative Commons License
This HTML file Creative Commons License