GENERAL INFO

Title: 000187835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Cl 4 N 2 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: -3174.61213973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2676 0.9211 7.5386 11.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3669 -198.8538 -207.5593 2.9595 -23.2678 6.2653

JOB |

Energies

Energy Value Units
SCF Done: -3174.61209409 Eh
Zero-point correction 0.312148 Eh
Thermal correction to Energy 0.339814 Eh
Thermal correction to Enthalpy 0.340758 Eh
Thermal correction to Gibbs Free Energy 0.249132 Eh
Sum of electronic and zero-point Energies -3174.299946 Eh
Sum of electronic and thermal Energies -3174.272280 Eh
Sum of electronic and thermal Enthalpies -3174.271336 Eh
Sum of electronic and thermal Free Energies -3174.362962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1438 -1.3187 0.3562 11.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2779 -198.8027 -186.2820 4.4058 -4.6357 1.9105

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