GENERAL INFO

Title: 000144807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 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: -1494.79183173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5753 0.0113 -1.3402 5.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9223 -80.1532 -74.9331 0.0217 -4.7064 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1494.79182625 Eh
Zero-point correction 0.132560 Eh
Thermal correction to Energy 0.145106 Eh
Thermal correction to Enthalpy 0.146050 Eh
Thermal correction to Gibbs Free Energy 0.091435 Eh
Sum of electronic and zero-point Energies -1494.659266 Eh
Sum of electronic and thermal Energies -1494.646720 Eh
Sum of electronic and thermal Enthalpies -1494.645776 Eh
Sum of electronic and thermal Free Energies -1494.700392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5976 0.0016 1.2436 5.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6960 -80.1532 -74.6877 -0.0011 -3.4782 0.0015

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