GENERAL INFO

Title: 000261306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO3
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: -1316.81031984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0624 -0.0172 -0.2286 1.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1452 -127.4986 -131.0244 22.2518 -16.3240 4.3874

JOB |

Energies

Energy Value Units
SCF Done: -1316.81031889 Eh
Zero-point correction 0.212134 Eh
Thermal correction to Energy 0.229446 Eh
Thermal correction to Enthalpy 0.230390 Eh
Thermal correction to Gibbs Free Energy 0.162016 Eh
Sum of electronic and zero-point Energies -1316.598185 Eh
Sum of electronic and thermal Energies -1316.580873 Eh
Sum of electronic and thermal Enthalpies -1316.579929 Eh
Sum of electronic and thermal Free Energies -1316.648303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 0.2205 0.0998 1.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1714 -137.7761 -125.4036 -25.2429 -0.1320 -0.3728

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