GENERAL INFO

Title: 000259570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClN2O
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: -1336.04056690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1114 5.1186 0.0555 5.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0200 -129.1626 -139.7263 13.1041 -0.0543 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1336.04060617 Eh
Zero-point correction 0.239504 Eh
Thermal correction to Energy 0.256384 Eh
Thermal correction to Enthalpy 0.257328 Eh
Thermal correction to Gibbs Free Energy 0.192376 Eh
Sum of electronic and zero-point Energies -1335.801102 Eh
Sum of electronic and thermal Energies -1335.784223 Eh
Sum of electronic and thermal Enthalpies -1335.783278 Eh
Sum of electronic and thermal Free Energies -1335.848230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3612 5.0585 -0.0001 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5110 -126.5788 -139.7273 12.9279 0.0004 0.0002

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