GENERAL INFO

Title: 000249049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl3NO2P
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: -2240.65618039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 3.2567 4.2848 5.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8337 -131.5059 -126.9945 9.0051 0.8338 10.0269

JOB |

Energies

Energy Value Units
SCF Done: -2240.65611361 Eh
Zero-point correction 0.250728 Eh
Thermal correction to Energy 0.270625 Eh
Thermal correction to Enthalpy 0.271569 Eh
Thermal correction to Gibbs Free Energy 0.197900 Eh
Sum of electronic and zero-point Energies -2240.405386 Eh
Sum of electronic and thermal Energies -2240.385489 Eh
Sum of electronic and thermal Enthalpies -2240.384544 Eh
Sum of electronic and thermal Free Energies -2240.458214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1969 -3.9394 -4.0880 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6282 -123.0227 -128.3184 -10.3039 2.5620 10.2703

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