GENERAL INFO

Title: 000171503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 3
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: -1958.53307401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -0.9701 -0.1913 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9452 -137.3590 -114.2244 7.0135 4.0183 -0.0913

JOB |

Energies

Energy Value Units
SCF Done: -1958.53307654 Eh
Zero-point correction 0.232965 Eh
Thermal correction to Energy 0.250144 Eh
Thermal correction to Enthalpy 0.251089 Eh
Thermal correction to Gibbs Free Energy 0.185083 Eh
Sum of electronic and zero-point Energies -1958.300111 Eh
Sum of electronic and thermal Energies -1958.282932 Eh
Sum of electronic and thermal Enthalpies -1958.281988 Eh
Sum of electronic and thermal Free Energies -1958.347994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 1.0497 0.2393 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2923 -136.7814 -114.1218 -6.7046 -3.9332 -0.3262

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