GENERAL INFO

Title: 000209164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -847.086751289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1623 -0.0798 -0.0417 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3987 -68.2498 -73.2382 1.3960 1.4768 5.2694

JOB |

Energies

Energy Value Units
SCF Done: -847.086735887 Eh
Zero-point correction 0.176669 Eh
Thermal correction to Energy 0.187732 Eh
Thermal correction to Enthalpy 0.188676 Eh
Thermal correction to Gibbs Free Energy 0.139227 Eh
Sum of electronic and zero-point Energies -846.910067 Eh
Sum of electronic and thermal Energies -846.899004 Eh
Sum of electronic and thermal Enthalpies -846.898059 Eh
Sum of electronic and thermal Free Energies -846.947509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1631 -0.0305 -0.0188 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0303 -65.1643 -76.4005 -2.1085 0.0354 1.4095

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