GENERAL INFO

Title: 000251934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO
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: -1167.85381769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3007 -1.9838 0.0023 3.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8439 -101.5616 -115.8583 -25.4209 0.0324 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -1167.85382005 Eh
Zero-point correction 0.228360 Eh
Thermal correction to Energy 0.242934 Eh
Thermal correction to Enthalpy 0.243878 Eh
Thermal correction to Gibbs Free Energy 0.185869 Eh
Sum of electronic and zero-point Energies -1167.625460 Eh
Sum of electronic and thermal Energies -1167.610886 Eh
Sum of electronic and thermal Enthalpies -1167.609942 Eh
Sum of electronic and thermal Free Energies -1167.667951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 -2.1210 0.0001 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1922 -99.7891 -115.8583 25.3431 -0.0005 -0.0001

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