GENERAL INFO

Title: 000005806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1 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: -1477.34114102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6167 2.5358 3.2310 6.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9755 -99.9747 -109.2032 3.9710 -1.3631 3.0315

JOB |

Energies

Energy Value Units
SCF Done: -1477.34111757 Eh
Zero-point correction 0.238855 Eh
Thermal correction to Energy 0.255002 Eh
Thermal correction to Enthalpy 0.255946 Eh
Thermal correction to Gibbs Free Energy 0.192833 Eh
Sum of electronic and zero-point Energies -1477.102262 Eh
Sum of electronic and thermal Energies -1477.086116 Eh
Sum of electronic and thermal Enthalpies -1477.085172 Eh
Sum of electronic and thermal Free Energies -1477.148285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8512 -3.2859 -1.8417 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7951 -97.6192 -109.7495 -0.0441 3.5329 -2.0532

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