GENERAL INFO

Title: 000246412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl3NO2P
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: -2239.42652083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 -5.6572 -3.2150 6.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7969 -122.9074 -134.4482 -4.9656 -12.5141 -7.0449

JOB |

Energies

Energy Value Units
SCF Done: -2239.42652927 Eh
Zero-point correction 0.226262 Eh
Thermal correction to Energy 0.245937 Eh
Thermal correction to Enthalpy 0.246881 Eh
Thermal correction to Gibbs Free Energy 0.173797 Eh
Sum of electronic and zero-point Energies -2239.200267 Eh
Sum of electronic and thermal Energies -2239.180592 Eh
Sum of electronic and thermal Enthalpies -2239.179648 Eh
Sum of electronic and thermal Free Energies -2239.252732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 -6.4944 -0.6079 6.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1459 -126.8325 -128.1348 -11.3148 -10.0751 -9.4661

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