GENERAL INFO

Title: 000261935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO
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: -1476.13375699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2064 -2.6868 0.4480 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0383 -102.3550 -104.0129 14.6731 -3.4127 -2.3010

JOB |

Energies

Energy Value Units
SCF Done: -1476.13373220 Eh
Zero-point correction 0.214980 Eh
Thermal correction to Energy 0.230759 Eh
Thermal correction to Enthalpy 0.231703 Eh
Thermal correction to Gibbs Free Energy 0.170408 Eh
Sum of electronic and zero-point Energies -1475.918752 Eh
Sum of electronic and thermal Energies -1475.902973 Eh
Sum of electronic and thermal Enthalpies -1475.902029 Eh
Sum of electronic and thermal Free Energies -1475.963324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2486 2.6933 0.2489 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2199 -102.0065 -105.0353 -16.6868 -0.8248 -1.6100

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