GENERAL INFO

Title: 000254682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl3N2OP
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: -2446.77921662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8837 -4.3952 4.4201 6.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8186 -150.7324 -165.3236 -5.8058 -12.1100 -0.5334

JOB |

Energies

Energy Value Units
SCF Done: -2446.77915237 Eh
Zero-point correction 0.252319 Eh
Thermal correction to Energy 0.274565 Eh
Thermal correction to Enthalpy 0.275509 Eh
Thermal correction to Gibbs Free Energy 0.196823 Eh
Sum of electronic and zero-point Energies -2446.526833 Eh
Sum of electronic and thermal Energies -2446.504587 Eh
Sum of electronic and thermal Enthalpies -2446.503643 Eh
Sum of electronic and thermal Free Energies -2446.582329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5549 -0.2253 5.9858 6.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7442 -159.0181 -152.9413 -11.9441 5.1543 2.8881

Report data Creative Commons License
This HTML file Creative Commons License