GENERAL INFO

Title: 000185364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -770.941993920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1716 1.8206 -0.7441 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2570 -58.5727 -60.0053 -5.4216 2.7002 0.1794

JOB |

Energies

Energy Value Units
SCF Done: -770.941995728 Eh
Zero-point correction 0.167704 Eh
Thermal correction to Energy 0.176382 Eh
Thermal correction to Enthalpy 0.177326 Eh
Thermal correction to Gibbs Free Energy 0.133254 Eh
Sum of electronic and zero-point Energies -770.774292 Eh
Sum of electronic and thermal Energies -770.765614 Eh
Sum of electronic and thermal Enthalpies -770.764670 Eh
Sum of electronic and thermal Free Energies -770.808742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4004 -1.5401 0.6722 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2577 -57.0279 -60.1228 2.8359 -2.3426 0.0240

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