GENERAL INFO

Title: 000244878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl3NOP
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: -2047.78105989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1198 4.0375 -1.0535 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2360 -114.1325 -102.0702 -7.5391 1.6236 -3.8912

JOB |

Energies

Energy Value Units
SCF Done: -2047.78113029 Eh
Zero-point correction 0.163125 Eh
Thermal correction to Energy 0.178068 Eh
Thermal correction to Enthalpy 0.179012 Eh
Thermal correction to Gibbs Free Energy 0.118132 Eh
Sum of electronic and zero-point Energies -2047.618005 Eh
Sum of electronic and thermal Energies -2047.603062 Eh
Sum of electronic and thermal Enthalpies -2047.602118 Eh
Sum of electronic and thermal Free Energies -2047.662998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8529 -0.4577 -1.9001 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4788 -103.3827 -97.3168 9.2340 -6.8654 -1.8950

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