GENERAL INFO

Title: 000266272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClN4O2P
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: -1943.27836203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2220 1.0819 2.1111 3.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4000 -170.6741 -177.3758 -7.0527 -1.7771 -8.6759

JOB |

Energies

Energy Value Units
SCF Done: -1943.27835275 Eh
Zero-point correction 0.366040 Eh
Thermal correction to Energy 0.391958 Eh
Thermal correction to Enthalpy 0.392903 Eh
Thermal correction to Gibbs Free Energy 0.306536 Eh
Sum of electronic and zero-point Energies -1942.912313 Eh
Sum of electronic and thermal Energies -1942.886394 Eh
Sum of electronic and thermal Enthalpies -1942.885450 Eh
Sum of electronic and thermal Free Energies -1942.971816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6898 0.2769 1.8044 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5551 -168.6415 -174.1583 -2.2241 -3.9392 -7.8154

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