GENERAL INFO

Title: 000158776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1722.16025244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1276 -0.9005 -3.4103 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1391 -106.1161 -109.1787 -0.9166 -2.5811 5.1540

JOB |

Energies

Energy Value Units
SCF Done: -1722.16002263 Eh
Zero-point correction 0.240964 Eh
Thermal correction to Energy 0.257605 Eh
Thermal correction to Enthalpy 0.258549 Eh
Thermal correction to Gibbs Free Energy 0.195884 Eh
Sum of electronic and zero-point Energies -1721.919058 Eh
Sum of electronic and thermal Energies -1721.902417 Eh
Sum of electronic and thermal Enthalpies -1721.901473 Eh
Sum of electronic and thermal Free Energies -1721.964139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -1.2616 -3.1162 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9973 -103.1796 -109.6769 -2.7987 -2.5105 5.7275

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