GENERAL INFO

Title: 000249153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24Cl2N3OP
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: -2389.91825624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.0628 4.5362 5.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0955 -199.4113 -202.8463 2.8673 1.1108 -3.4488

JOB |

Energies

Energy Value Units
SCF Done: -2389.91809951 Eh
Zero-point correction 0.421781 Eh
Thermal correction to Energy 0.450188 Eh
Thermal correction to Enthalpy 0.451132 Eh
Thermal correction to Gibbs Free Energy 0.355503 Eh
Sum of electronic and zero-point Energies -2389.496318 Eh
Sum of electronic and thermal Energies -2389.467912 Eh
Sum of electronic and thermal Enthalpies -2389.466968 Eh
Sum of electronic and thermal Free Energies -2389.562597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4941 1.7617 4.4974 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9124 -198.6186 -202.5574 -5.1412 -2.8819 3.9352

Report data Creative Commons License
This HTML file Creative Commons License