GENERAL INFO

Title: 000240680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClN4O3P
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: -2019.52523382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3288 -6.4041 3.7298 7.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7231 -198.5215 -182.3595 -14.1255 0.8883 6.6262

JOB |

Energies

Energy Value Units
SCF Done: -2019.52522939 Eh
Zero-point correction 0.393036 Eh
Thermal correction to Energy 0.419280 Eh
Thermal correction to Enthalpy 0.420224 Eh
Thermal correction to Gibbs Free Energy 0.332981 Eh
Sum of electronic and zero-point Energies -2019.132194 Eh
Sum of electronic and thermal Energies -2019.105949 Eh
Sum of electronic and thermal Enthalpies -2019.105005 Eh
Sum of electronic and thermal Free Energies -2019.192248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 6.9743 2.6574 7.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4948 -197.2909 -180.1227 -9.3036 -1.5098 -1.0221

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