GENERAL INFO

Title: 000201548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119483
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: -770.925448432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 -0.0022 2.4363 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1604 -60.4406 -65.1278 0.0060 -2.9792 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -770.925387722 Eh
Zero-point correction 0.166266 Eh
Thermal correction to Energy 0.175424 Eh
Thermal correction to Enthalpy 0.176368 Eh
Thermal correction to Gibbs Free Energy 0.132474 Eh
Sum of electronic and zero-point Energies -770.759121 Eh
Sum of electronic and thermal Energies -770.749964 Eh
Sum of electronic and thermal Enthalpies -770.749020 Eh
Sum of electronic and thermal Free Energies -770.792914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0249 -2.3563 0.0012 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8061 -63.3897 -60.4405 -3.5320 0.0050 -0.0018

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