GENERAL INFO

Title: 000118296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 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: -1346.92366715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 -2.0768 -0.4031 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3793 -98.5004 -85.5632 -6.1254 0.2241 -0.5677

JOB |

Energies

Energy Value Units
SCF Done: -1346.92366670 Eh
Zero-point correction 0.219105 Eh
Thermal correction to Energy 0.232708 Eh
Thermal correction to Enthalpy 0.233652 Eh
Thermal correction to Gibbs Free Energy 0.178453 Eh
Sum of electronic and zero-point Energies -1346.704562 Eh
Sum of electronic and thermal Energies -1346.690959 Eh
Sum of electronic and thermal Enthalpies -1346.690015 Eh
Sum of electronic and thermal Free Energies -1346.745214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 1.8680 -0.1961 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6489 -96.4408 -85.5776 -5.1161 -0.9281 -0.8978

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