GENERAL INFO

Title: 000246436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO
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: -937.067311479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0095 -0.7308 -0.1092 7.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8334 -66.8761 -81.5873 -2.1901 -0.6877 1.0582

JOB |

Energies

Energy Value Units
SCF Done: -937.067288041 Eh
Zero-point correction 0.148164 Eh
Thermal correction to Energy 0.159162 Eh
Thermal correction to Enthalpy 0.160107 Eh
Thermal correction to Gibbs Free Energy 0.108905 Eh
Sum of electronic and zero-point Energies -936.919124 Eh
Sum of electronic and thermal Energies -936.908126 Eh
Sum of electronic and thermal Enthalpies -936.907182 Eh
Sum of electronic and thermal Free Energies -936.958383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0436 -0.2560 0.0014 7.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0885 -66.5803 -81.6555 -1.6133 0.0190 0.0409

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