GENERAL INFO

Title: 000154640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -1189.60203182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5048 1.2908 2.3176 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7940 -105.1008 -131.0766 -8.3611 -13.3419 -5.2317

JOB |

Energies

Energy Value Units
SCF Done: -1189.60196983 Eh
Zero-point correction 0.233475 Eh
Thermal correction to Energy 0.247638 Eh
Thermal correction to Enthalpy 0.248582 Eh
Thermal correction to Gibbs Free Energy 0.192089 Eh
Sum of electronic and zero-point Energies -1189.368495 Eh
Sum of electronic and thermal Energies -1189.354332 Eh
Sum of electronic and thermal Enthalpies -1189.353388 Eh
Sum of electronic and thermal Free Energies -1189.409881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6871 1.1604 -2.0932 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3596 -104.3209 -128.9795 7.6000 -12.6699 5.0130

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