GENERAL INFO

Title: 000031515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20164
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: -1946.43226204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1219 3.5182 1.1904 3.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9180 -123.1241 -113.8908 2.2078 -11.8379 -3.0842

JOB |

Energies

Energy Value Units
SCF Done: -1946.43228122 Eh
Zero-point correction 0.234590 Eh
Thermal correction to Energy 0.254793 Eh
Thermal correction to Enthalpy 0.255738 Eh
Thermal correction to Gibbs Free Energy 0.182215 Eh
Sum of electronic and zero-point Energies -1946.197691 Eh
Sum of electronic and thermal Energies -1946.177488 Eh
Sum of electronic and thermal Enthalpies -1946.176544 Eh
Sum of electronic and thermal Free Energies -1946.250066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 -3.8126 -0.4055 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1119 -122.8578 -111.6623 1.9186 11.3978 0.6221

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