GENERAL INFO

Title: 000158766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 2 N 1 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: -1663.50073439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 2.4399 -4.8597 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2499 -85.6528 -96.4697 -3.9753 3.9041 -0.0702

JOB |

Energies

Energy Value Units
SCF Done: -1663.50061428 Eh
Zero-point correction 0.173229 Eh
Thermal correction to Energy 0.188678 Eh
Thermal correction to Enthalpy 0.189622 Eh
Thermal correction to Gibbs Free Energy 0.128185 Eh
Sum of electronic and zero-point Energies -1663.327385 Eh
Sum of electronic and thermal Energies -1663.311937 Eh
Sum of electronic and thermal Enthalpies -1663.310993 Eh
Sum of electronic and thermal Free Energies -1663.372429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0755 0.1100 -5.5106 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8007 -86.5513 -95.6634 -1.8862 2.0146 -5.1496

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