GENERAL INFO

Title: 000099769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 4 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: -1946.33090974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7085 5.5035 3.8552 7.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0315 -126.6742 -117.5385 2.5539 -0.5041 -2.1776

JOB |

Energies

Energy Value Units
SCF Done: -1946.33092129 Eh
Zero-point correction 0.234631 Eh
Thermal correction to Energy 0.254085 Eh
Thermal correction to Enthalpy 0.255029 Eh
Thermal correction to Gibbs Free Energy 0.182789 Eh
Sum of electronic and zero-point Energies -1946.096290 Eh
Sum of electronic and thermal Energies -1946.076837 Eh
Sum of electronic and thermal Enthalpies -1946.075893 Eh
Sum of electronic and thermal Free Energies -1946.148132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5631 -4.7633 3.9230 7.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4699 -124.7829 -118.0093 4.6765 0.5617 1.1389

Report data Creative Commons License
This HTML file Creative Commons License