GENERAL INFO

Title: 000181199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 Cl 2 N 2 O 1 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: -1643.62150493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8058 -0.6709 -5.3123 5.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0613 -80.4436 -98.1430 0.5929 -3.6472 0.0502

JOB |

Energies

Energy Value Units
SCF Done: -1643.62147164 Eh
Zero-point correction 0.185649 Eh
Thermal correction to Energy 0.201194 Eh
Thermal correction to Enthalpy 0.202138 Eh
Thermal correction to Gibbs Free Energy 0.142569 Eh
Sum of electronic and zero-point Energies -1643.435822 Eh
Sum of electronic and thermal Energies -1643.420278 Eh
Sum of electronic and thermal Enthalpies -1643.419333 Eh
Sum of electronic and thermal Free Energies -1643.478902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2076 0.4546 -4.3391 5.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6422 -80.9660 -96.1567 0.8957 -0.0104 -3.0442

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