GENERAL INFO

Title: 000265054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2N2O4P
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: -2406.70731020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5020 -1.2087 -0.5931 4.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1846 -180.0438 -189.9726 -5.4798 -39.3092 5.9272

JOB |

Energies

Energy Value Units
SCF Done: -2406.70718645 Eh
Zero-point correction 0.368100 Eh
Thermal correction to Energy 0.398184 Eh
Thermal correction to Enthalpy 0.399128 Eh
Thermal correction to Gibbs Free Energy 0.301194 Eh
Sum of electronic and zero-point Energies -2406.339087 Eh
Sum of electronic and thermal Energies -2406.309003 Eh
Sum of electronic and thermal Enthalpies -2406.308058 Eh
Sum of electronic and thermal Free Energies -2406.405992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5334 1.2429 -0.0004 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2937 -178.4977 -192.2851 22.1935 32.8371 -1.1779

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