GENERAL INFO

Title: 000295394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O3
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: -1334.08053713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2187 -0.3892 0.9740 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4379 -122.2525 -124.6123 3.2305 1.3398 -1.4412

JOB |

Energies

Energy Value Units
SCF Done: -1334.08052279 Eh
Zero-point correction 0.223775 Eh
Thermal correction to Energy 0.241428 Eh
Thermal correction to Enthalpy 0.242372 Eh
Thermal correction to Gibbs Free Energy 0.175793 Eh
Sum of electronic and zero-point Energies -1333.856748 Eh
Sum of electronic and thermal Energies -1333.839095 Eh
Sum of electronic and thermal Enthalpies -1333.838151 Eh
Sum of electronic and thermal Free Energies -1333.904729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2941 -0.7739 0.1014 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4948 -122.8186 -124.2628 2.8309 1.1685 1.4119

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