GENERAL INFO

Title: 000146988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 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: -1034.96225146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 2.2639 0.1152 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3737 -82.3508 -99.9760 -13.3915 1.4007 2.8091

JOB |

Energies

Energy Value Units
SCF Done: -1034.96225245 Eh
Zero-point correction 0.245055 Eh
Thermal correction to Energy 0.259766 Eh
Thermal correction to Enthalpy 0.260710 Eh
Thermal correction to Gibbs Free Energy 0.202129 Eh
Sum of electronic and zero-point Energies -1034.717197 Eh
Sum of electronic and thermal Energies -1034.702486 Eh
Sum of electronic and thermal Enthalpies -1034.701542 Eh
Sum of electronic and thermal Free Energies -1034.760124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9963 2.1769 0.4249 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3557 -81.7044 -99.2255 -12.1518 -0.1647 4.1225

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