GENERAL INFO

Title: 000295395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189905
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: -1334.08082482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9548 -4.7379 0.5471 5.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9183 -118.9381 -124.3234 19.3615 -1.4913 1.5348

JOB |

Energies

Energy Value Units
SCF Done: -1334.08084135 Eh
Zero-point correction 0.223489 Eh
Thermal correction to Energy 0.241205 Eh
Thermal correction to Enthalpy 0.242149 Eh
Thermal correction to Gibbs Free Energy 0.175304 Eh
Sum of electronic and zero-point Energies -1333.857353 Eh
Sum of electronic and thermal Energies -1333.839636 Eh
Sum of electronic and thermal Enthalpies -1333.838692 Eh
Sum of electronic and thermal Free Energies -1333.905537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6462 4.9167 0.5480 5.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8642 -115.7821 -124.2620 15.3279 0.7688 -1.1781

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