GENERAL INFO

Title: 000277156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO5
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: -1389.81003649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6469 0.6566 -1.8110 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6021 -120.3909 -118.0736 -14.8610 -10.0021 1.9124

JOB |

Energies

Energy Value Units
SCF Done: -1389.81001620 Eh
Zero-point correction 0.186271 Eh
Thermal correction to Energy 0.203582 Eh
Thermal correction to Enthalpy 0.204526 Eh
Thermal correction to Gibbs Free Energy 0.137166 Eh
Sum of electronic and zero-point Energies -1389.623745 Eh
Sum of electronic and thermal Energies -1389.606435 Eh
Sum of electronic and thermal Enthalpies -1389.605490 Eh
Sum of electronic and thermal Free Energies -1389.672850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2665 1.8513 1.9172 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5946 -126.5327 -115.9288 15.6208 -11.3378 0.7293

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