GENERAL INFO

Title: 000054760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 3 O 3
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: -2004.61263527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5373 -1.6989 -2.4186 8.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6350 -154.1406 -176.3925 2.2025 3.2263 6.5500

JOB |

Energies

Energy Value Units
SCF Done: -2004.61264318 Eh
Zero-point correction 0.318968 Eh
Thermal correction to Energy 0.345003 Eh
Thermal correction to Enthalpy 0.345947 Eh
Thermal correction to Gibbs Free Energy 0.258534 Eh
Sum of electronic and zero-point Energies -2004.293675 Eh
Sum of electronic and thermal Energies -2004.267640 Eh
Sum of electronic and thermal Enthalpies -2004.266696 Eh
Sum of electronic and thermal Free Energies -2004.354109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4972 1.4688 2.6793 8.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5339 -161.6310 -167.8158 -1.3519 -3.5550 12.8767

Report data Creative Commons License
This HTML file Creative Commons License