GENERAL INFO

Title: 000013253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10163
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: -961.266084462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 -0.0010 -1.1005 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1038 -76.7843 -91.0930 -0.0127 -5.6454 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -961.266101414 Eh
Zero-point correction 0.196352 Eh
Thermal correction to Energy 0.207262 Eh
Thermal correction to Enthalpy 0.208206 Eh
Thermal correction to Gibbs Free Energy 0.157922 Eh
Sum of electronic and zero-point Energies -961.069749 Eh
Sum of electronic and thermal Energies -961.058839 Eh
Sum of electronic and thermal Enthalpies -961.057895 Eh
Sum of electronic and thermal Free Energies -961.108180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1756 0.0013 0.9518 2.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9696 -76.7838 -90.1705 0.0143 4.4951 -0.0109

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