GENERAL INFO

Title: 000254677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl2NO2P
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: -1737.27826503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -4.2716 2.0676 4.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4578 -99.8940 -104.1757 0.7981 7.3933 -1.6903

JOB |

Energies

Energy Value Units
SCF Done: -1737.27827733 Eh
Zero-point correction 0.142489 Eh
Thermal correction to Energy 0.156844 Eh
Thermal correction to Enthalpy 0.157788 Eh
Thermal correction to Gibbs Free Energy 0.099634 Eh
Sum of electronic and zero-point Energies -1737.135788 Eh
Sum of electronic and thermal Energies -1737.121434 Eh
Sum of electronic and thermal Enthalpies -1737.120490 Eh
Sum of electronic and thermal Free Energies -1737.178643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1363 -4.6335 -1.1541 4.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6042 -96.6930 -104.2042 -2.0464 7.4261 0.8676

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