GENERAL INFO

Title: 000076281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 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: -1016.54895589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7372 0.5042 0.5238 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4106 -89.6972 -93.6523 -0.8446 0.2394 -4.3903

JOB |

Energies

Energy Value Units
SCF Done: -1016.54896468 Eh
Zero-point correction 0.212899 Eh
Thermal correction to Energy 0.226111 Eh
Thermal correction to Enthalpy 0.227055 Eh
Thermal correction to Gibbs Free Energy 0.170826 Eh
Sum of electronic and zero-point Energies -1016.336066 Eh
Sum of electronic and thermal Energies -1016.322854 Eh
Sum of electronic and thermal Enthalpies -1016.321910 Eh
Sum of electronic and thermal Free Energies -1016.378139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7599 0.1330 -0.5450 4.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7108 -86.9710 -96.3573 0.5143 -1.2583 -1.0963

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