GENERAL INFO

Title: 000253528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Cl
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: -770.955523792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 1.5701 -0.6024 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3860 -60.0454 -59.0573 1.2472 -0.6564 0.3453

JOB |

Energies

Energy Value Units
SCF Done: -770.955484495 Eh
Zero-point correction 0.169147 Eh
Thermal correction to Energy 0.176936 Eh
Thermal correction to Enthalpy 0.177880 Eh
Thermal correction to Gibbs Free Energy 0.136046 Eh
Sum of electronic and zero-point Energies -770.786338 Eh
Sum of electronic and thermal Energies -770.778549 Eh
Sum of electronic and thermal Enthalpies -770.777605 Eh
Sum of electronic and thermal Free Energies -770.819438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2670 1.3916 -0.5594 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6060 -59.9131 -59.0204 -0.2778 -0.4264 0.2250

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