GENERAL INFO

Title: 000143981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1
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: -925.569173483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6406 -0.0769 0.0199 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6966 -87.7310 -80.6328 1.1064 -0.3290 2.7228

JOB |

Energies

Energy Value Units
SCF Done: -925.569161388 Eh
Zero-point correction 0.233087 Eh
Thermal correction to Energy 0.246240 Eh
Thermal correction to Enthalpy 0.247184 Eh
Thermal correction to Gibbs Free Energy 0.193180 Eh
Sum of electronic and zero-point Energies -925.336074 Eh
Sum of electronic and thermal Energies -925.322921 Eh
Sum of electronic and thermal Enthalpies -925.321977 Eh
Sum of electronic and thermal Free Energies -925.375982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6386 -0.1280 -0.0011 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9847 -88.6794 -79.7144 1.0360 0.0191 -0.2259

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