GENERAL INFO

Title: 000279127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.57594630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 -2.8868 -0.1182 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4443 -102.4159 -117.2034 5.1045 0.0998 0.9595

JOB |

Energies

Energy Value Units
SCF Done: -1166.57595735 Eh
Zero-point correction 0.205630 Eh
Thermal correction to Energy 0.220046 Eh
Thermal correction to Enthalpy 0.220991 Eh
Thermal correction to Gibbs Free Energy 0.161483 Eh
Sum of electronic and zero-point Energies -1166.370328 Eh
Sum of electronic and thermal Energies -1166.355911 Eh
Sum of electronic and thermal Enthalpies -1166.354967 Eh
Sum of electronic and thermal Free Energies -1166.414474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 2.9187 -0.0388 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3117 -102.3369 -117.2698 -6.4033 0.0854 0.2116

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