GENERAL INFO

Title: 000213817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O2
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: -1223.31888428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8231 -1.6346 -0.5748 1.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3381 -136.6471 -110.3874 3.6807 -3.1744 -2.0933

JOB |

Energies

Energy Value Units
SCF Done: -1223.31879656 Eh
Zero-point correction 0.258570 Eh
Thermal correction to Energy 0.276202 Eh
Thermal correction to Enthalpy 0.277146 Eh
Thermal correction to Gibbs Free Energy 0.212080 Eh
Sum of electronic and zero-point Energies -1223.060226 Eh
Sum of electronic and thermal Energies -1223.042595 Eh
Sum of electronic and thermal Enthalpies -1223.041651 Eh
Sum of electronic and thermal Free Energies -1223.106717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9734 1.5498 0.5735 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5837 -136.3023 -110.3515 -8.0557 3.0310 -2.4837

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