GENERAL INFO

Title: 000138711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -807.822374041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8027 1.0194 -0.8523 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2370 -62.2680 -66.4303 2.6851 -4.7721 -0.0813

JOB |

Energies

Energy Value Units
SCF Done: -807.822362691 Eh
Zero-point correction 0.149712 Eh
Thermal correction to Energy 0.159107 Eh
Thermal correction to Enthalpy 0.160051 Eh
Thermal correction to Gibbs Free Energy 0.113117 Eh
Sum of electronic and zero-point Energies -807.672650 Eh
Sum of electronic and thermal Energies -807.663256 Eh
Sum of electronic and thermal Enthalpies -807.662312 Eh
Sum of electronic and thermal Free Energies -807.709246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9237 -0.9391 0.6582 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3941 -61.4443 -66.6762 -1.5542 4.0136 0.5204

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