GENERAL INFO

Title: 000254861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30ClN4OP
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: -1912.10467325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 8.9349 -4.0438 9.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7961 -186.7497 -186.5307 -0.2095 -0.3153 13.7605

JOB |

Energies

Energy Value Units
SCF Done: -1912.10462871 Eh
Zero-point correction 0.479249 Eh
Thermal correction to Energy 0.509575 Eh
Thermal correction to Enthalpy 0.510519 Eh
Thermal correction to Gibbs Free Energy 0.411908 Eh
Sum of electronic and zero-point Energies -1911.625380 Eh
Sum of electronic and thermal Energies -1911.595054 Eh
Sum of electronic and thermal Enthalpies -1911.594110 Eh
Sum of electronic and thermal Free Energies -1911.692721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 8.4623 4.9590 9.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7846 -179.5627 -189.4733 -0.0072 0.0208 -12.2730

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