GENERAL INFO

Title: 000186686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1000.52305426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4903 -1.4195 -0.6159 2.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1611 -94.0932 -90.6795 9.0200 -1.4672 -3.6882

JOB |

Energies

Energy Value Units
SCF Done: -1000.52304229 Eh
Zero-point correction 0.223842 Eh
Thermal correction to Energy 0.237299 Eh
Thermal correction to Enthalpy 0.238243 Eh
Thermal correction to Gibbs Free Energy 0.181722 Eh
Sum of electronic and zero-point Energies -1000.299200 Eh
Sum of electronic and thermal Energies -1000.285744 Eh
Sum of electronic and thermal Enthalpies -1000.284799 Eh
Sum of electronic and thermal Free Energies -1000.341320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 1.2931 -0.6329 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8630 -91.9233 -91.3437 8.3144 1.1581 3.1629

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