GENERAL INFO

Title: 000254625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl3N2OP
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: -2563.31321579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.9748 -4.0907 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0190 -195.6383 -168.5696 0.0001 0.0002 0.6353

JOB |

Energies

Energy Value Units
SCF Done: -2563.31321144 Eh
Zero-point correction 0.317493 Eh
Thermal correction to Energy 0.341274 Eh
Thermal correction to Enthalpy 0.342218 Eh
Thermal correction to Gibbs Free Energy 0.258137 Eh
Sum of electronic and zero-point Energies -2562.995718 Eh
Sum of electronic and thermal Energies -2562.971938 Eh
Sum of electronic and thermal Enthalpies -2562.970993 Eh
Sum of electronic and thermal Free Energies -2563.055074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0718 4.5419 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0305 -189.6684 -173.8270 -0.0002 0.0004 -11.4350

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