GENERAL INFO

Title: 000298428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Cl3OP
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: -1992.47403266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1269 1.6361 -1.4146 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4503 -89.1114 -100.0002 -1.5690 -0.8676 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1992.47405713 Eh
Zero-point correction 0.145868 Eh
Thermal correction to Energy 0.159648 Eh
Thermal correction to Enthalpy 0.160593 Eh
Thermal correction to Gibbs Free Energy 0.101379 Eh
Sum of electronic and zero-point Energies -1992.328189 Eh
Sum of electronic and thermal Energies -1992.314409 Eh
Sum of electronic and thermal Enthalpies -1992.313465 Eh
Sum of electronic and thermal Free Energies -1992.372678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 2.0444 -0.6055 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5568 -91.0402 -98.3425 -1.5805 -1.3786 4.8034

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