GENERAL INFO

Title: 000245968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152013
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: -937.078903605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 2.2382 0.0004 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2727 -70.4679 -81.6869 -14.3332 -0.0031 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -937.078922327 Eh
Zero-point correction 0.147917 Eh
Thermal correction to Energy 0.158929 Eh
Thermal correction to Enthalpy 0.159873 Eh
Thermal correction to Gibbs Free Energy 0.110037 Eh
Sum of electronic and zero-point Energies -936.931006 Eh
Sum of electronic and thermal Energies -936.919993 Eh
Sum of electronic and thermal Enthalpies -936.919049 Eh
Sum of electronic and thermal Free Energies -936.968885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3892 -2.3570 0.0000 2.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5737 -68.8805 -81.6866 -14.4618 0.0003 0.0002

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