GENERAL INFO

Title: 000142769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 1 O 2
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: -1703.54603664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8112 0.6321 -0.6632 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5126 -131.6825 -130.8542 -5.8786 7.5941 -3.8069

JOB |

Energies

Energy Value Units
SCF Done: -1703.54597326 Eh
Zero-point correction 0.244627 Eh
Thermal correction to Energy 0.263397 Eh
Thermal correction to Enthalpy 0.264341 Eh
Thermal correction to Gibbs Free Energy 0.194844 Eh
Sum of electronic and zero-point Energies -1703.301346 Eh
Sum of electronic and thermal Energies -1703.282577 Eh
Sum of electronic and thermal Enthalpies -1703.281633 Eh
Sum of electronic and thermal Free Energies -1703.351129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8457 -0.8449 0.0015 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5810 -128.5157 -135.0414 -9.7114 0.0318 -0.0660

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