GENERAL INFO

Title: 000158449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1071.85665439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1181 -1.8429 0.0324 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9706 -99.5222 -96.8296 6.2981 -0.0655 -0.0936

JOB |

Energies

Energy Value Units
SCF Done: -1071.85665441 Eh
Zero-point correction 0.226775 Eh
Thermal correction to Energy 0.241476 Eh
Thermal correction to Enthalpy 0.242420 Eh
Thermal correction to Gibbs Free Energy 0.184625 Eh
Sum of electronic and zero-point Energies -1071.629879 Eh
Sum of electronic and thermal Energies -1071.615178 Eh
Sum of electronic and thermal Enthalpies -1071.614234 Eh
Sum of electronic and thermal Free Energies -1071.672030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1279 1.8263 -0.0008 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6147 -99.6052 -96.8309 -6.9387 0.0187 -0.0192

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