GENERAL INFO

Title: 000233932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2NO3P
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: -2084.77758546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 -1.7207 6.1358 6.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9524 -146.4023 -159.4976 -2.1276 -1.9545 -0.4647

JOB |

Energies

Energy Value Units
SCF Done: -2084.77754392 Eh
Zero-point correction 0.301681 Eh
Thermal correction to Energy 0.322462 Eh
Thermal correction to Enthalpy 0.323406 Eh
Thermal correction to Gibbs Free Energy 0.250335 Eh
Sum of electronic and zero-point Energies -2084.475863 Eh
Sum of electronic and thermal Energies -2084.455082 Eh
Sum of electronic and thermal Enthalpies -2084.454138 Eh
Sum of electronic and thermal Free Energies -2084.527208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6107 -1.6627 -6.2009 6.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2642 -146.4160 -158.8677 2.3303 -3.9001 0.1987

Report data Creative Commons License
This HTML file Creative Commons License