GENERAL INFO

Title: 000247105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO2
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: -1357.13503518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1984 -2.8124 0.1329 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6360 -136.0058 -133.9290 -8.8570 -3.7267 -0.6425

JOB |

Energies

Energy Value Units
SCF Done: -1357.13500419 Eh
Zero-point correction 0.251141 Eh
Thermal correction to Energy 0.268169 Eh
Thermal correction to Enthalpy 0.269113 Eh
Thermal correction to Gibbs Free Energy 0.205594 Eh
Sum of electronic and zero-point Energies -1356.883863 Eh
Sum of electronic and thermal Energies -1356.866835 Eh
Sum of electronic and thermal Enthalpies -1356.865891 Eh
Sum of electronic and thermal Free Energies -1356.929410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 -2.9594 0.1905 3.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9933 -135.4080 -134.0047 -6.7847 -3.0735 -0.7003

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