GENERAL INFO

Title: 000263542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O
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: -1145.77396226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9672 3.0203 -2.0109 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5867 -102.5334 -108.2646 1.8431 4.4896 0.8893

JOB |

Energies

Energy Value Units
SCF Done: -1145.77398130 Eh
Zero-point correction 0.211063 Eh
Thermal correction to Energy 0.225900 Eh
Thermal correction to Enthalpy 0.226844 Eh
Thermal correction to Gibbs Free Energy 0.166515 Eh
Sum of electronic and zero-point Energies -1145.562918 Eh
Sum of electronic and thermal Energies -1145.548081 Eh
Sum of electronic and thermal Enthalpies -1145.547137 Eh
Sum of electronic and thermal Free Energies -1145.607466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1627 2.4728 -2.4195 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2191 -101.2441 -108.6708 2.3321 4.7931 0.2666

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