GENERAL INFO

Title: 000008331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 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: -1742.70189689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4484 -0.4732 0.3527 3.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0236 -145.6542 -127.7390 -10.5071 4.5208 4.3043

JOB |

Energies

Energy Value Units
SCF Done: -1742.70184864 Eh
Zero-point correction 0.271628 Eh
Thermal correction to Energy 0.291728 Eh
Thermal correction to Enthalpy 0.292672 Eh
Thermal correction to Gibbs Free Energy 0.219904 Eh
Sum of electronic and zero-point Energies -1742.430221 Eh
Sum of electronic and thermal Energies -1742.410121 Eh
Sum of electronic and thermal Enthalpies -1742.409176 Eh
Sum of electronic and thermal Free Energies -1742.481944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4931 0.0321 0.1854 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6018 -149.8621 -126.9938 -13.0911 -3.6798 -2.1080

Report data Creative Commons License
This HTML file Creative Commons License