GENERAL INFO

Title: 000149923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 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: -1657.61733768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3802 -2.3379 -3.3996 8.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5672 -133.4979 -124.9470 3.9796 0.8413 7.9704

JOB |

Energies

Energy Value Units
SCF Done: -1657.61732530 Eh
Zero-point correction 0.215500 Eh
Thermal correction to Energy 0.234689 Eh
Thermal correction to Enthalpy 0.235634 Eh
Thermal correction to Gibbs Free Energy 0.164416 Eh
Sum of electronic and zero-point Energies -1657.401825 Eh
Sum of electronic and thermal Energies -1657.382636 Eh
Sum of electronic and thermal Enthalpies -1657.381692 Eh
Sum of electronic and thermal Free Energies -1657.452909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9873 3.3104 -3.4213 8.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5842 -135.7000 -124.2409 8.1860 -2.9611 -7.5464

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