GENERAL INFO

Title: 000253420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19Cl2N2O2P
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: -1874.62563891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5577 -0.7292 0.6040 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1935 -135.1890 -118.2781 -2.3824 5.9400 13.2432

JOB |

Energies

Energy Value Units
SCF Done: -1874.62558282 Eh
Zero-point correction 0.284490 Eh
Thermal correction to Energy 0.303859 Eh
Thermal correction to Enthalpy 0.304803 Eh
Thermal correction to Gibbs Free Energy 0.233486 Eh
Sum of electronic and zero-point Energies -1874.341093 Eh
Sum of electronic and thermal Energies -1874.321724 Eh
Sum of electronic and thermal Enthalpies -1874.320779 Eh
Sum of electronic and thermal Free Energies -1874.392097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6664 0.0091 0.3389 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7001 -136.4512 -114.3226 -7.0374 -7.3284 -8.6665

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