GENERAL INFO

Title: 000239537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2
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: -1220.93076608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 2.8610 1.2793 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0777 -112.6434 -112.3030 10.4987 5.8396 0.4451

JOB |

Energies

Energy Value Units
SCF Done: -1220.93078220 Eh
Zero-point correction 0.213397 Eh
Thermal correction to Energy 0.228736 Eh
Thermal correction to Enthalpy 0.229680 Eh
Thermal correction to Gibbs Free Energy 0.169082 Eh
Sum of electronic and zero-point Energies -1220.717385 Eh
Sum of electronic and thermal Energies -1220.702046 Eh
Sum of electronic and thermal Enthalpies -1220.701102 Eh
Sum of electronic and thermal Free Energies -1220.761700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 -3.1346 0.0338 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8674 -111.4151 -112.7020 -11.0293 -0.8959 0.3709

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