GENERAL INFO

Title: 000237240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144638
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: -899.044563783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5377 -2.0858 0.0003 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4289 -63.3540 -74.2907 17.0951 -0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -899.044574961 Eh
Zero-point correction 0.142622 Eh
Thermal correction to Energy 0.153026 Eh
Thermal correction to Enthalpy 0.153970 Eh
Thermal correction to Gibbs Free Energy 0.106087 Eh
Sum of electronic and zero-point Energies -898.901953 Eh
Sum of electronic and thermal Energies -898.891549 Eh
Sum of electronic and thermal Enthalpies -898.890605 Eh
Sum of electronic and thermal Free Energies -898.938488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6978 -2.0381 0.0003 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4260 -61.3846 -74.2911 16.5456 -0.0008 0.0008

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