GENERAL INFO

Title: 000159049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 3 N 2 O 2 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: -2255.44262495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0769 -4.3261 4.3729 6.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2394 -132.8746 -123.0644 -8.4015 8.8321 -0.6644

JOB |

Energies

Energy Value Units
SCF Done: -2255.44241900 Eh
Zero-point correction 0.217862 Eh
Thermal correction to Energy 0.235890 Eh
Thermal correction to Enthalpy 0.236834 Eh
Thermal correction to Gibbs Free Energy 0.168662 Eh
Sum of electronic and zero-point Energies -2255.224557 Eh
Sum of electronic and thermal Energies -2255.206529 Eh
Sum of electronic and thermal Enthalpies -2255.205585 Eh
Sum of electronic and thermal Free Energies -2255.273757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1296 -4.9144 -4.0901 6.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9137 -127.5924 -123.2823 11.1839 8.1576 3.4414

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