GENERAL INFO

Title: 000087834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 5 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: -2868.62043234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2543 -1.5354 0.0663 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5305 -98.5627 -104.5550 -2.2118 3.0068 -2.1465

JOB |

Energies

Energy Value Units
SCF Done: -2868.62040497 Eh
Zero-point correction 0.047054 Eh
Thermal correction to Energy 0.060009 Eh
Thermal correction to Enthalpy 0.060953 Eh
Thermal correction to Gibbs Free Energy 0.004299 Eh
Sum of electronic and zero-point Energies -2868.573351 Eh
Sum of electronic and thermal Energies -2868.560396 Eh
Sum of electronic and thermal Enthalpies -2868.559452 Eh
Sum of electronic and thermal Free Energies -2868.616106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1547 -1.5628 0.3997 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2378 -97.0183 -105.6021 2.9597 2.3139 0.3842

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