GENERAL INFO

Title: 000020584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13761
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: -1071.82858138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4275 1.8861 -0.1064 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3106 -87.0406 -103.5441 8.9159 -0.1144 0.4651

JOB |

Energies

Energy Value Units
SCF Done: -1071.82854985 Eh
Zero-point correction 0.229623 Eh
Thermal correction to Energy 0.243760 Eh
Thermal correction to Enthalpy 0.244705 Eh
Thermal correction to Gibbs Free Energy 0.188922 Eh
Sum of electronic and zero-point Energies -1071.598927 Eh
Sum of electronic and thermal Energies -1071.584789 Eh
Sum of electronic and thermal Enthalpies -1071.583845 Eh
Sum of electronic and thermal Free Energies -1071.639628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2245 2.1184 -0.1579 3.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1904 -85.1302 -103.5448 6.4718 -0.1566 0.1423

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