GENERAL INFO

Title: 000290492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16Cl3N2O2P
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: -2256.70553742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3746 -0.7167 -1.7556 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9224 -130.4915 -113.3756 -9.3173 14.3878 9.4201

JOB |

Energies

Energy Value Units
SCF Done: -2256.70531622 Eh
Zero-point correction 0.240151 Eh
Thermal correction to Energy 0.259060 Eh
Thermal correction to Enthalpy 0.260005 Eh
Thermal correction to Gibbs Free Energy 0.189136 Eh
Sum of electronic and zero-point Energies -2256.465165 Eh
Sum of electronic and thermal Energies -2256.446256 Eh
Sum of electronic and thermal Enthalpies -2256.445312 Eh
Sum of electronic and thermal Free Energies -2256.516180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 -0.9423 1.6731 1.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0966 -125.0154 -112.1800 5.8233 11.9660 -8.0873

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