GENERAL INFO

Title: 000191152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2 O 2
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: -1185.30602774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5725 4.9718 -4.8366 6.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9173 -107.6697 -100.2933 17.8481 -1.1309 -1.1912

JOB |

Energies

Energy Value Units
SCF Done: -1185.30598223 Eh
Zero-point correction 0.253069 Eh
Thermal correction to Energy 0.269870 Eh
Thermal correction to Enthalpy 0.270814 Eh
Thermal correction to Gibbs Free Energy 0.205177 Eh
Sum of electronic and zero-point Energies -1185.052913 Eh
Sum of electronic and thermal Energies -1185.036112 Eh
Sum of electronic and thermal Enthalpies -1185.035168 Eh
Sum of electronic and thermal Free Energies -1185.100806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 5.8099 3.7473 6.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0906 -100.1535 -108.9295 7.4020 19.1138 -0.9185

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