GENERAL INFO

Title: 000265586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N2O2P
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: -2139.80540902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1304 -1.7124 7.5832 7.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9109 -153.0112 -156.1085 -7.5047 6.4230 -4.7301

JOB |

Energies

Energy Value Units
SCF Done: -2139.80526278 Eh
Zero-point correction 0.302593 Eh
Thermal correction to Energy 0.324581 Eh
Thermal correction to Enthalpy 0.325525 Eh
Thermal correction to Gibbs Free Energy 0.247789 Eh
Sum of electronic and zero-point Energies -2139.502670 Eh
Sum of electronic and thermal Energies -2139.480682 Eh
Sum of electronic and thermal Enthalpies -2139.479738 Eh
Sum of electronic and thermal Free Energies -2139.557473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9662 -7.2232 2.3842 7.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6769 -145.2827 -157.7650 -4.6166 -3.6727 3.7771

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