GENERAL INFO

Title: 000258763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO
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: -899.040854743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 -2.9447 0.0065 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9511 -59.6835 -74.2513 11.4649 0.0937 -0.3880

JOB |

Energies

Energy Value Units
SCF Done: -899.040851428 Eh
Zero-point correction 0.142475 Eh
Thermal correction to Energy 0.152143 Eh
Thermal correction to Enthalpy 0.153087 Eh
Thermal correction to Gibbs Free Energy 0.106751 Eh
Sum of electronic and zero-point Energies -898.898376 Eh
Sum of electronic and thermal Energies -898.888708 Eh
Sum of electronic and thermal Enthalpies -898.887764 Eh
Sum of electronic and thermal Free Energies -898.934100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -2.8832 -0.0020 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3776 -58.3060 -74.2525 10.0420 0.0067 0.0009

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