GENERAL INFO

Title: 000295305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.16167826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8638 0.5936 0.3446 1.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9901 -122.4567 -114.9576 -7.2631 -6.8209 1.5082

JOB |

Energies

Energy Value Units
SCF Done: -1244.16164116 Eh
Zero-point correction 0.254333 Eh
Thermal correction to Energy 0.271795 Eh
Thermal correction to Enthalpy 0.272739 Eh
Thermal correction to Gibbs Free Energy 0.206494 Eh
Sum of electronic and zero-point Energies -1243.907308 Eh
Sum of electronic and thermal Energies -1243.889846 Eh
Sum of electronic and thermal Enthalpies -1243.888902 Eh
Sum of electronic and thermal Free Energies -1243.955147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9117 0.3733 -0.4961 1.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0497 -115.1819 -123.5383 -6.6493 3.2062 -0.1578

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