GENERAL INFO

Title: 000030994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20475
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: -1477.31157775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 0.0429 -1.4845 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7469 -106.4597 -106.3457 -1.5092 4.4053 1.8200

JOB |

Energies

Energy Value Units
SCF Done: -1477.31150868 Eh
Zero-point correction 0.236990 Eh
Thermal correction to Energy 0.252823 Eh
Thermal correction to Enthalpy 0.253768 Eh
Thermal correction to Gibbs Free Energy 0.192816 Eh
Sum of electronic and zero-point Energies -1477.074518 Eh
Sum of electronic and thermal Energies -1477.058685 Eh
Sum of electronic and thermal Enthalpies -1477.057741 Eh
Sum of electronic and thermal Free Energies -1477.118693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 0.9107 1.1860 1.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3179 -104.2883 -108.0321 -3.5195 -4.4782 0.8292

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