GENERAL INFO

Title: 000225823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl3O4P
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: -2335.65353220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0801 -1.3129 -0.3132 4.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8774 -120.9084 -132.2480 4.3211 -3.2451 -6.8385

JOB |

Energies

Energy Value Units
SCF Done: -2335.65349282 Eh
Zero-point correction 0.237688 Eh
Thermal correction to Energy 0.259374 Eh
Thermal correction to Enthalpy 0.260319 Eh
Thermal correction to Gibbs Free Energy 0.184738 Eh
Sum of electronic and zero-point Energies -2335.415805 Eh
Sum of electronic and thermal Energies -2335.394118 Eh
Sum of electronic and thermal Enthalpies -2335.393174 Eh
Sum of electronic and thermal Free Energies -2335.468755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2665 1.2763 2.4857 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7109 -118.1743 -133.4074 -4.2536 6.9962 -2.1291

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