GENERAL INFO

Title: 000227143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2NO
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: -1477.33755130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4514 -1.3147 0.3012 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5170 -118.4044 -104.5000 6.7101 0.1912 -0.5964

JOB |

Energies

Energy Value Units
SCF Done: -1477.33752831 Eh
Zero-point correction 0.240942 Eh
Thermal correction to Energy 0.257046 Eh
Thermal correction to Enthalpy 0.257990 Eh
Thermal correction to Gibbs Free Energy 0.194675 Eh
Sum of electronic and zero-point Energies -1477.096587 Eh
Sum of electronic and thermal Energies -1477.080482 Eh
Sum of electronic and thermal Enthalpies -1477.079538 Eh
Sum of electronic and thermal Free Energies -1477.142854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2132 -1.6859 0.2927 2.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2316 -115.0588 -104.4803 10.8566 0.1058 -0.5325

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