GENERAL INFO

Title: 000052004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -996.033161292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5831 -6.3183 1.2926 9.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8860 -82.7077 -77.6892 14.9336 -4.1843 5.5408

JOB |

Energies

Energy Value Units
SCF Done: -996.033170582 Eh
Zero-point correction 0.227965 Eh
Thermal correction to Energy 0.242322 Eh
Thermal correction to Enthalpy 0.243266 Eh
Thermal correction to Gibbs Free Energy 0.186872 Eh
Sum of electronic and zero-point Energies -995.805206 Eh
Sum of electronic and thermal Energies -995.790849 Eh
Sum of electronic and thermal Enthalpies -995.789905 Eh
Sum of electronic and thermal Free Energies -995.846299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3055 -5.5356 1.1893 10.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0692 -84.8121 -78.0464 14.8538 -4.3391 6.2277

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