GENERAL INFO

Title: 000100493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 O 2
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: -1297.05036015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 2.3330 1.6933 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1907 -108.8888 -120.7027 -1.2926 -6.3790 3.9379

JOB |

Energies

Energy Value Units
SCF Done: -1297.05038550 Eh
Zero-point correction 0.226842 Eh
Thermal correction to Energy 0.243421 Eh
Thermal correction to Enthalpy 0.244365 Eh
Thermal correction to Gibbs Free Energy 0.179633 Eh
Sum of electronic and zero-point Energies -1296.823543 Eh
Sum of electronic and thermal Energies -1296.806965 Eh
Sum of electronic and thermal Enthalpies -1296.806020 Eh
Sum of electronic and thermal Free Energies -1296.870752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 1.9276 2.0486 3.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2021 -110.4754 -118.5523 -3.3058 -5.5304 4.7266

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