GENERAL INFO

Title: 000052318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34001
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: -1477.31923849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9189 -0.0159 1.0811 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3381 -102.2255 -100.8623 0.3321 -6.5216 -2.0831

JOB |

Energies

Energy Value Units
SCF Done: -1477.31922444 Eh
Zero-point correction 0.238688 Eh
Thermal correction to Energy 0.255468 Eh
Thermal correction to Enthalpy 0.256412 Eh
Thermal correction to Gibbs Free Energy 0.189801 Eh
Sum of electronic and zero-point Energies -1477.080536 Eh
Sum of electronic and thermal Energies -1477.063756 Eh
Sum of electronic and thermal Enthalpies -1477.062812 Eh
Sum of electronic and thermal Free Energies -1477.129423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9502 0.7310 -0.6213 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5916 -99.6064 -103.7862 -6.1744 4.8629 -0.2256

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