GENERAL INFO

Title: 000249385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.33284083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9727 1.6626 0.0060 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6519 -105.6594 -103.8181 4.7462 0.0293 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1089.33283047 Eh
Zero-point correction 0.173301 Eh
Thermal correction to Energy 0.185932 Eh
Thermal correction to Enthalpy 0.186877 Eh
Thermal correction to Gibbs Free Energy 0.134343 Eh
Sum of electronic and zero-point Energies -1089.159529 Eh
Sum of electronic and thermal Energies -1089.146898 Eh
Sum of electronic and thermal Enthalpies -1089.145954 Eh
Sum of electronic and thermal Free Energies -1089.198488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -2.0344 0.0060 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9875 -104.6404 -103.8179 10.0849 -0.0293 -0.0043

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