GENERAL INFO

Title: 000066562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 5
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: -1427.86697170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 -0.4238 0.2041 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0847 -136.3209 -116.1408 -24.4520 5.3714 6.7521

JOB |

Energies

Energy Value Units
SCF Done: -1427.86699109 Eh
Zero-point correction 0.191877 Eh
Thermal correction to Energy 0.210007 Eh
Thermal correction to Enthalpy 0.210951 Eh
Thermal correction to Gibbs Free Energy 0.142780 Eh
Sum of electronic and zero-point Energies -1427.675114 Eh
Sum of electronic and thermal Energies -1427.656984 Eh
Sum of electronic and thermal Enthalpies -1427.656040 Eh
Sum of electronic and thermal Free Energies -1427.724211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3289 0.5498 0.2677 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9887 -139.5597 -114.6517 24.0205 3.0647 -2.8601

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