GENERAL INFO

Title: 000290493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2N2O4P
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: -2177.15005022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7119 2.5264 -0.5028 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8748 -155.5001 -151.8957 -1.1787 6.9328 -3.2180

JOB |

Energies

Energy Value Units
SCF Done: -2177.15002629 Eh
Zero-point correction 0.314336 Eh
Thermal correction to Energy 0.338816 Eh
Thermal correction to Enthalpy 0.339760 Eh
Thermal correction to Gibbs Free Energy 0.255822 Eh
Sum of electronic and zero-point Energies -2176.835690 Eh
Sum of electronic and thermal Energies -2176.811211 Eh
Sum of electronic and thermal Enthalpies -2176.810267 Eh
Sum of electronic and thermal Free Energies -2176.894205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3085 -2.4417 1.3743 3.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7602 -155.9414 -150.9826 -3.1593 -6.3673 -0.8440

Report data Creative Commons License
This HTML file Creative Commons License