GENERAL INFO

Title: 000158778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 2 N 2 O 1 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: -2026.61310609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8343 1.5104 -4.4886 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5189 -130.7995 -147.8741 4.2724 -7.3415 -4.5633

JOB |

Energies

Energy Value Units
SCF Done: -2026.61311836 Eh
Zero-point correction 0.288493 Eh
Thermal correction to Energy 0.311146 Eh
Thermal correction to Enthalpy 0.312090 Eh
Thermal correction to Gibbs Free Energy 0.230011 Eh
Sum of electronic and zero-point Energies -2026.324626 Eh
Sum of electronic and thermal Energies -2026.301972 Eh
Sum of electronic and thermal Enthalpies -2026.301028 Eh
Sum of electronic and thermal Free Energies -2026.383107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 -1.9528 -4.3405 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1737 -142.4576 -147.5335 -3.9277 4.2619 -5.7701

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