GENERAL INFO

Title: 000107744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1871.25556802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2736 4.9986 1.1202 5.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8028 -119.9647 -111.6505 -5.3462 -12.6836 -5.3940

JOB |

Energies

Energy Value Units
SCF Done: -1871.25563128 Eh
Zero-point correction 0.229828 Eh
Thermal correction to Energy 0.248922 Eh
Thermal correction to Enthalpy 0.249866 Eh
Thermal correction to Gibbs Free Energy 0.179907 Eh
Sum of electronic and zero-point Energies -1871.025803 Eh
Sum of electronic and thermal Energies -1871.006709 Eh
Sum of electronic and thermal Enthalpies -1871.005765 Eh
Sum of electronic and thermal Free Energies -1871.075724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3374 -5.2664 -0.0940 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3376 -117.2283 -109.1452 10.2530 11.4681 -1.8010

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