GENERAL INFO

Title: 000256744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28Cl2N3OP
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: -2354.24901975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 -0.0712 -0.0681 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5931 -188.6230 -207.1164 2.1100 0.5500 9.4943

JOB |

Energies

Energy Value Units
SCF Done: -2354.24905658 Eh
Zero-point correction 0.462291 Eh
Thermal correction to Energy 0.490642 Eh
Thermal correction to Enthalpy 0.491586 Eh
Thermal correction to Gibbs Free Energy 0.399464 Eh
Sum of electronic and zero-point Energies -2353.786766 Eh
Sum of electronic and thermal Energies -2353.758414 Eh
Sum of electronic and thermal Enthalpies -2353.757470 Eh
Sum of electronic and thermal Free Energies -2353.849593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -0.0183 -0.0979 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7167 -204.1214 -191.4559 -0.4458 -1.1568 11.6977

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