GENERAL INFO

Title: 000033676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 N 2 O 3 P 1
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: -1870.08449371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8546 1.5224 -1.4169 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7043 -131.4970 -114.3078 4.3010 10.8815 3.8710

JOB |

Energies

Energy Value Units
SCF Done: -1870.08460643 Eh
Zero-point correction 0.210217 Eh
Thermal correction to Energy 0.227519 Eh
Thermal correction to Enthalpy 0.228463 Eh
Thermal correction to Gibbs Free Energy 0.162049 Eh
Sum of electronic and zero-point Energies -1869.874389 Eh
Sum of electronic and thermal Energies -1869.857087 Eh
Sum of electronic and thermal Enthalpies -1869.856143 Eh
Sum of electronic and thermal Free Energies -1869.922557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 1.7513 -0.1944 2.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2877 -130.0726 -116.5542 -0.3811 12.7636 -3.8723

Report data Creative Commons License
This HTML file Creative Commons License