GENERAL INFO

Title: 000133891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1553.47170132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 3.9468 -2.0877 5.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6271 -113.9547 -116.9424 -6.0058 2.8018 -2.7609

JOB |

Energies

Energy Value Units
SCF Done: -1553.47166970 Eh
Zero-point correction 0.249247 Eh
Thermal correction to Energy 0.266636 Eh
Thermal correction to Enthalpy 0.267580 Eh
Thermal correction to Gibbs Free Energy 0.201930 Eh
Sum of electronic and zero-point Energies -1553.222422 Eh
Sum of electronic and thermal Energies -1553.205033 Eh
Sum of electronic and thermal Enthalpies -1553.204089 Eh
Sum of electronic and thermal Free Energies -1553.269740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5007 -4.2369 -1.0781 5.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4095 -113.1256 -117.9615 -8.9996 -2.2143 1.8490

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