GENERAL INFO

Title: 000180245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 2 N 3 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: -1814.06296613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7315 -1.9769 -2.3298 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2303 -145.5142 -145.2312 -24.2174 -11.2286 1.0704

JOB |

Energies

Energy Value Units
SCF Done: -1814.06294679 Eh
Zero-point correction 0.275679 Eh
Thermal correction to Energy 0.296699 Eh
Thermal correction to Enthalpy 0.297643 Eh
Thermal correction to Gibbs Free Energy 0.222823 Eh
Sum of electronic and zero-point Energies -1813.787267 Eh
Sum of electronic and thermal Energies -1813.766248 Eh
Sum of electronic and thermal Enthalpies -1813.765304 Eh
Sum of electronic and thermal Free Energies -1813.840124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8804 -1.0851 2.7060 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8447 -144.9750 -143.5411 18.4105 -16.5475 -2.2149

Report data Creative Commons License
This HTML file Creative Commons License