GENERAL INFO

Title: 000244677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO
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: -1013.22886659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6818 2.9467 -2.7358 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3660 -77.3274 -90.0134 -3.6792 9.6687 -1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1013.22887942 Eh
Zero-point correction 0.162088 Eh
Thermal correction to Energy 0.173504 Eh
Thermal correction to Enthalpy 0.174448 Eh
Thermal correction to Gibbs Free Energy 0.124250 Eh
Sum of electronic and zero-point Energies -1013.066792 Eh
Sum of electronic and thermal Energies -1013.055375 Eh
Sum of electronic and thermal Enthalpies -1013.054431 Eh
Sum of electronic and thermal Free Energies -1013.104630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 3.2722 2.4338 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4577 -78.3943 -90.9018 8.1328 9.7415 -1.3268

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