GENERAL INFO

Title: 000152961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 1
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: -975.150805664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 6.2823 -0.0174 7.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6690 -69.6256 -85.5784 7.7891 -0.0824 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -975.150840093 Eh
Zero-point correction 0.155558 Eh
Thermal correction to Energy 0.165637 Eh
Thermal correction to Enthalpy 0.166582 Eh
Thermal correction to Gibbs Free Energy 0.118811 Eh
Sum of electronic and zero-point Energies -974.995282 Eh
Sum of electronic and thermal Energies -974.985203 Eh
Sum of electronic and thermal Enthalpies -974.984258 Eh
Sum of electronic and thermal Free Energies -975.032029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2042 6.1427 0.0171 7.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8525 -68.9222 -85.5787 -3.9307 -0.0705 -0.0002

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