GENERAL INFO

Title: 000239315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154048
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: -1476.18031776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5974 -2.4363 0.9705 4.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0107 -100.1125 -105.7399 -7.6857 6.0989 -0.9641

JOB |

Energies

Energy Value Units
SCF Done: -1476.18029326 Eh
Zero-point correction 0.216852 Eh
Thermal correction to Energy 0.232678 Eh
Thermal correction to Enthalpy 0.233622 Eh
Thermal correction to Gibbs Free Energy 0.171497 Eh
Sum of electronic and zero-point Energies -1475.963442 Eh
Sum of electronic and thermal Energies -1475.947615 Eh
Sum of electronic and thermal Enthalpies -1475.946671 Eh
Sum of electronic and thermal Free Energies -1476.008796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5677 2.6045 -0.5555 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2464 -101.3858 -104.3185 -10.5435 1.3937 -1.8837

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