GENERAL INFO

Title: 000031068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 1 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: -1895.24218946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6860 -0.6373 -0.9404 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1698 -164.5749 -150.4869 15.5636 0.9464 0.8832

JOB |

Energies

Energy Value Units
SCF Done: -1895.24210519 Eh
Zero-point correction 0.308638 Eh
Thermal correction to Energy 0.332399 Eh
Thermal correction to Enthalpy 0.333343 Eh
Thermal correction to Gibbs Free Energy 0.251630 Eh
Sum of electronic and zero-point Energies -1894.933467 Eh
Sum of electronic and thermal Energies -1894.909707 Eh
Sum of electronic and thermal Enthalpies -1894.908762 Eh
Sum of electronic and thermal Free Energies -1894.990475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 -1.4364 -0.7737 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4322 -153.3546 -150.4851 22.2435 -0.0526 -0.1389

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