GENERAL INFO

Title: 000069330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -769.795679005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7114 -0.0002 -0.2688 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7303 -54.1346 -64.2114 0.0006 -0.3204 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -769.795667305 Eh
Zero-point correction 0.144439 Eh
Thermal correction to Energy 0.153179 Eh
Thermal correction to Enthalpy 0.154124 Eh
Thermal correction to Gibbs Free Energy 0.109697 Eh
Sum of electronic and zero-point Energies -769.651228 Eh
Sum of electronic and thermal Energies -769.642488 Eh
Sum of electronic and thermal Enthalpies -769.641544 Eh
Sum of electronic and thermal Free Energies -769.685970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7167 0.0001 -0.2084 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8339 -54.1346 -64.2018 0.0003 0.5349 0.0015

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