GENERAL INFO

Title: 000123431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -961.268001211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 -1.4189 1.2517 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8719 -89.0752 -87.5046 0.6787 2.9060 2.4417

JOB |

Energies

Energy Value Units
SCF Done: -961.267970503 Eh
Zero-point correction 0.196544 Eh
Thermal correction to Energy 0.208356 Eh
Thermal correction to Enthalpy 0.209300 Eh
Thermal correction to Gibbs Free Energy 0.155652 Eh
Sum of electronic and zero-point Energies -961.071426 Eh
Sum of electronic and thermal Energies -961.059614 Eh
Sum of electronic and thermal Enthalpies -961.058670 Eh
Sum of electronic and thermal Free Energies -961.112319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7811 1.7373 -0.2188 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4918 -88.2666 -86.3590 -3.2428 -1.6996 1.5205

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