GENERAL INFO

Title: 000174126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 3 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: -1871.19683473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0758 -2.8779 3.6452 5.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4242 -122.8249 -116.5569 -4.9532 6.9242 -0.2797

JOB |

Energies

Energy Value Units
SCF Done: -1871.19673994 Eh
Zero-point correction 0.230689 Eh
Thermal correction to Energy 0.248915 Eh
Thermal correction to Enthalpy 0.249859 Eh
Thermal correction to Gibbs Free Energy 0.180410 Eh
Sum of electronic and zero-point Energies -1870.966051 Eh
Sum of electronic and thermal Energies -1870.947825 Eh
Sum of electronic and thermal Enthalpies -1870.946881 Eh
Sum of electronic and thermal Free Energies -1871.016330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1488 2.1724 -3.3530 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6193 -126.2810 -116.6685 1.9743 -7.0785 1.9020

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