GENERAL INFO

Title: 000122087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 3 N 1 O 2
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: -2127.25363519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7642 0.6417 -0.9432 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6542 -148.9206 -139.7314 -11.5190 4.3038 2.6429

JOB |

Energies

Energy Value Units
SCF Done: -2127.25363381 Eh
Zero-point correction 0.270712 Eh
Thermal correction to Energy 0.292905 Eh
Thermal correction to Enthalpy 0.293850 Eh
Thermal correction to Gibbs Free Energy 0.216473 Eh
Sum of electronic and zero-point Energies -2126.982922 Eh
Sum of electronic and thermal Energies -2126.960728 Eh
Sum of electronic and thermal Enthalpies -2126.959784 Eh
Sum of electronic and thermal Free Energies -2127.037161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7278 0.8535 0.8800 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6911 -147.6834 -139.9114 10.0416 4.7503 -2.7456

Report data Creative Commons License
This HTML file Creative Commons License