GENERAL INFO

Title: 000069611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 2 O 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: -1451.24329660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4299 -0.0628 0.7625 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2827 -59.2059 -62.9330 0.1843 -1.0607 0.3778

JOB |

Energies

Energy Value Units
SCF Done: -1451.24325770 Eh
Zero-point correction 0.047279 Eh
Thermal correction to Energy 0.055819 Eh
Thermal correction to Enthalpy 0.056763 Eh
Thermal correction to Gibbs Free Energy 0.012174 Eh
Sum of electronic and zero-point Energies -1451.195978 Eh
Sum of electronic and thermal Energies -1451.187439 Eh
Sum of electronic and thermal Enthalpies -1451.186495 Eh
Sum of electronic and thermal Free Energies -1451.231084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0433 -1.0384 -1.4183 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5550 -57.7657 -63.0707 3.8876 1.7933 0.5231

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