GENERAL INFO

Title: 000265885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO
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: -935.908720871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8216 3.4648 -0.0004 4.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8204 -65.7425 -79.3713 -14.7263 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -935.908724812 Eh
Zero-point correction 0.128450 Eh
Thermal correction to Energy 0.137649 Eh
Thermal correction to Enthalpy 0.138593 Eh
Thermal correction to Gibbs Free Energy 0.093594 Eh
Sum of electronic and zero-point Energies -935.780275 Eh
Sum of electronic and thermal Energies -935.771076 Eh
Sum of electronic and thermal Enthalpies -935.770132 Eh
Sum of electronic and thermal Free Energies -935.815131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7175 -2.4795 -0.0004 4.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2384 -59.3638 -79.3718 -9.1886 -0.0018 0.0002

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