GENERAL INFO

Title: 000158768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 1 O 3 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: -1890.85194453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8885 -1.7759 6.4383 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0876 -112.5848 -120.6309 6.7798 9.9188 0.6386

JOB |

Energies

Energy Value Units
SCF Done: -1890.85197176 Eh
Zero-point correction 0.201064 Eh
Thermal correction to Energy 0.219547 Eh
Thermal correction to Enthalpy 0.220491 Eh
Thermal correction to Gibbs Free Energy 0.151130 Eh
Sum of electronic and zero-point Energies -1890.650908 Eh
Sum of electronic and thermal Energies -1890.632425 Eh
Sum of electronic and thermal Enthalpies -1890.631481 Eh
Sum of electronic and thermal Free Energies -1890.700842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 2.8785 6.0286 7.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0948 -113.0023 -120.1006 7.2385 -6.5522 -3.5581

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