GENERAL INFO

Title: 000016377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -809.046478966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0612 1.8834 0.0001 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5789 -67.5206 -70.6634 -0.2465 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -809.046513395 Eh
Zero-point correction 0.172210 Eh
Thermal correction to Energy 0.182323 Eh
Thermal correction to Enthalpy 0.183267 Eh
Thermal correction to Gibbs Free Energy 0.136033 Eh
Sum of electronic and zero-point Energies -808.874303 Eh
Sum of electronic and thermal Energies -808.864190 Eh
Sum of electronic and thermal Enthalpies -808.863246 Eh
Sum of electronic and thermal Free Energies -808.910480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1884 -1.8756 0.0001 1.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8061 -66.1825 -70.6644 -1.3464 -0.0003 -0.0002

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