GENERAL INFO

Title: 000149925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 N 1 O 4 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: -2116.97377870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4403 -3.9754 -3.7236 8.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5568 -133.1062 -137.4296 -12.0998 -1.6140 -3.9486

JOB |

Energies

Energy Value Units
SCF Done: -2116.97377512 Eh
Zero-point correction 0.206624 Eh
Thermal correction to Energy 0.226835 Eh
Thermal correction to Enthalpy 0.227779 Eh
Thermal correction to Gibbs Free Energy 0.152507 Eh
Sum of electronic and zero-point Energies -2116.767151 Eh
Sum of electronic and thermal Energies -2116.746940 Eh
Sum of electronic and thermal Enthalpies -2116.745996 Eh
Sum of electronic and thermal Free Energies -2116.821268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6604 3.7390 -3.5777 8.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8184 -132.4500 -136.8754 -16.1976 -0.7908 2.6710

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