GENERAL INFO

Title: 000236711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O2
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: -1146.04131449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8967 -1.5106 -1.8372 3.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3413 -97.0744 -93.6465 10.0306 -10.4675 -0.8604

JOB |

Energies

Energy Value Units
SCF Done: -1146.04127567 Eh
Zero-point correction 0.227284 Eh
Thermal correction to Energy 0.242240 Eh
Thermal correction to Enthalpy 0.243185 Eh
Thermal correction to Gibbs Free Energy 0.183363 Eh
Sum of electronic and zero-point Energies -1145.813992 Eh
Sum of electronic and thermal Energies -1145.799035 Eh
Sum of electronic and thermal Enthalpies -1145.798091 Eh
Sum of electronic and thermal Free Energies -1145.857913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0132 1.3005 1.8100 3.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0097 -95.3828 -93.9503 -8.1924 11.0169 -1.0503

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