GENERAL INFO

Title: 000087517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 1 O 5 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: -1886.30514692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7170 -4.4704 0.3173 6.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9157 -140.1682 -158.5157 14.3561 4.8885 -3.3738

JOB |

Energies

Energy Value Units
SCF Done: -1886.30512292 Eh
Zero-point correction 0.266539 Eh
Thermal correction to Energy 0.289565 Eh
Thermal correction to Enthalpy 0.290509 Eh
Thermal correction to Gibbs Free Energy 0.211284 Eh
Sum of electronic and zero-point Energies -1886.038584 Eh
Sum of electronic and thermal Energies -1886.015558 Eh
Sum of electronic and thermal Enthalpies -1886.014614 Eh
Sum of electronic and thermal Free Energies -1886.093839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8315 4.3578 0.0571 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2647 -141.3370 -158.8458 13.0781 -5.3351 1.6512

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