GENERAL INFO

Title: 000243337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2NO3P
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: -2041.94118072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 -1.1854 0.4237 1.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5290 -128.5434 -144.5927 -3.8268 18.3917 -1.9445

JOB |

Energies

Energy Value Units
SCF Done: -2041.94114096 Eh
Zero-point correction 0.203351 Eh
Thermal correction to Energy 0.222702 Eh
Thermal correction to Enthalpy 0.223646 Eh
Thermal correction to Gibbs Free Energy 0.152364 Eh
Sum of electronic and zero-point Energies -2041.737790 Eh
Sum of electronic and thermal Energies -2041.718439 Eh
Sum of electronic and thermal Enthalpies -2041.717495 Eh
Sum of electronic and thermal Free Energies -2041.788777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 -0.1954 -1.2413 1.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1055 -146.8739 -128.7283 -15.6743 -7.2281 -1.6641

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