GENERAL INFO

Title: 000177049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1037.39733256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4160 0.1301 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8488 -92.4432 -106.3812 0.0000 0.0003 -0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1037.39733325 Eh
Zero-point correction 0.209011 Eh
Thermal correction to Energy 0.220892 Eh
Thermal correction to Enthalpy 0.221836 Eh
Thermal correction to Gibbs Free Energy 0.170882 Eh
Sum of electronic and zero-point Energies -1037.188322 Eh
Sum of electronic and thermal Energies -1037.176441 Eh
Sum of electronic and thermal Enthalpies -1037.175497 Eh
Sum of electronic and thermal Free Energies -1037.226452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4167 0.1153 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8488 -91.3855 -106.3817 -0.0001 0.0001 -0.1547

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