GENERAL INFO

Title: 000179738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 1
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: -977.547490123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5254 5.2824 -0.0270 5.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7887 -83.6135 -87.1990 4.3711 -0.0012 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -977.547547198 Eh
Zero-point correction 0.198341 Eh
Thermal correction to Energy 0.211703 Eh
Thermal correction to Enthalpy 0.212647 Eh
Thermal correction to Gibbs Free Energy 0.157697 Eh
Sum of electronic and zero-point Energies -977.349206 Eh
Sum of electronic and thermal Energies -977.335844 Eh
Sum of electronic and thermal Enthalpies -977.334900 Eh
Sum of electronic and thermal Free Energies -977.389850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1288 5.4541 0.0023 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4786 -81.7098 -87.1985 -4.3244 0.0071 -0.0181

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