GENERAL INFO

Title: 000145515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 2 N 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: -1917.04312548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 4.1900 1.2837 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2998 -152.4711 -135.5250 -2.5271 1.2079 -1.9296

JOB |

Energies

Energy Value Units
SCF Done: -1917.04283997 Eh
Zero-point correction 0.353055 Eh
Thermal correction to Energy 0.372133 Eh
Thermal correction to Enthalpy 0.373077 Eh
Thermal correction to Gibbs Free Energy 0.304887 Eh
Sum of electronic and zero-point Energies -1916.689785 Eh
Sum of electronic and thermal Energies -1916.670707 Eh
Sum of electronic and thermal Enthalpies -1916.669763 Eh
Sum of electronic and thermal Free Energies -1916.737953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 -3.9496 1.9320 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3568 -151.2452 -136.4419 -3.7689 -0.8327 4.4748

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