GENERAL INFO

Title: 000202971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1033.78453013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3874 3.5513 0.6249 5.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6511 -82.4447 -100.4019 4.0607 -4.0438 -2.5043

JOB |

Energies

Energy Value Units
SCF Done: -1033.78453470 Eh
Zero-point correction 0.225203 Eh
Thermal correction to Energy 0.238154 Eh
Thermal correction to Enthalpy 0.239098 Eh
Thermal correction to Gibbs Free Energy 0.186003 Eh
Sum of electronic and zero-point Energies -1033.559331 Eh
Sum of electronic and thermal Energies -1033.546380 Eh
Sum of electronic and thermal Enthalpies -1033.545436 Eh
Sum of electronic and thermal Free Energies -1033.598531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7146 3.1014 -0.6367 5.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9702 -80.8862 -100.3617 -1.2818 -3.9120 2.9170

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