GENERAL INFO

Title: 000045040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 N 2 O 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: -1531.48349217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5952 -3.5533 1.2901 3.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4672 -115.3740 -112.6718 3.6510 -1.5111 0.9510

JOB |

Energies

Energy Value Units
SCF Done: -1531.48349376 Eh
Zero-point correction 0.232689 Eh
Thermal correction to Energy 0.249934 Eh
Thermal correction to Enthalpy 0.250878 Eh
Thermal correction to Gibbs Free Energy 0.187406 Eh
Sum of electronic and zero-point Energies -1531.250805 Eh
Sum of electronic and thermal Energies -1531.233560 Eh
Sum of electronic and thermal Enthalpies -1531.232615 Eh
Sum of electronic and thermal Free Energies -1531.296087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 3.5717 -1.2440 3.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8298 -115.8425 -112.7124 -4.8006 1.8721 1.0860

Report data Creative Commons License
This HTML file Creative Commons License