GENERAL INFO

Title: 000027961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18192
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: -847.083396816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1973 0.9359 1.6365 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9293 -70.2514 -73.2649 1.2633 5.9127 -3.9859

JOB |

Energies

Energy Value Units
SCF Done: -847.083372938 Eh
Zero-point correction 0.177402 Eh
Thermal correction to Energy 0.188270 Eh
Thermal correction to Enthalpy 0.189214 Eh
Thermal correction to Gibbs Free Energy 0.138384 Eh
Sum of electronic and zero-point Energies -846.905971 Eh
Sum of electronic and thermal Energies -846.895103 Eh
Sum of electronic and thermal Enthalpies -846.894159 Eh
Sum of electronic and thermal Free Energies -846.944989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3602 0.8211 1.6700 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6209 -68.1305 -73.8912 -3.9709 -4.1336 -2.0988

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