GENERAL INFO

Title: 000100427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 2 N 2 O 2 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: -1679.57632646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 0.7067 3.6568 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1687 -81.0391 -91.4093 6.2556 -4.5955 4.2973

JOB |

Energies

Energy Value Units
SCF Done: -1679.57629948 Eh
Zero-point correction 0.165278 Eh
Thermal correction to Energy 0.179917 Eh
Thermal correction to Enthalpy 0.180862 Eh
Thermal correction to Gibbs Free Energy 0.119951 Eh
Sum of electronic and zero-point Energies -1679.411022 Eh
Sum of electronic and thermal Energies -1679.396382 Eh
Sum of electronic and thermal Enthalpies -1679.395438 Eh
Sum of electronic and thermal Free Energies -1679.456348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3824 0.3143 -3.7016 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0450 -82.7309 -88.5615 -3.7346 4.3415 5.6448

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