GENERAL INFO

Title: 000256184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26Cl2N3OP
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: -2429.18614296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 1.4672 1.9557 2.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1485 -211.9833 -219.7798 4.2258 5.2696 -5.0839

JOB |

Energies

Energy Value Units
SCF Done: -2429.18628809 Eh
Zero-point correction 0.450784 Eh
Thermal correction to Energy 0.480839 Eh
Thermal correction to Enthalpy 0.481784 Eh
Thermal correction to Gibbs Free Energy 0.384490 Eh
Sum of electronic and zero-point Energies -2428.735504 Eh
Sum of electronic and thermal Energies -2428.705449 Eh
Sum of electronic and thermal Enthalpies -2428.704504 Eh
Sum of electronic and thermal Free Energies -2428.801798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5821 0.4158 1.9277 2.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6724 -191.3351 -216.3424 -9.7045 -9.6148 7.4713

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