GENERAL INFO

Title: 000092389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 O 3
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: -1256.75311476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0661 0.9914 -0.2701 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2406 -110.3191 -106.7854 21.0160 -0.0459 2.2687

JOB |

Energies

Energy Value Units
SCF Done: -1256.75305625 Eh
Zero-point correction 0.190395 Eh
Thermal correction to Energy 0.205648 Eh
Thermal correction to Enthalpy 0.206592 Eh
Thermal correction to Gibbs Free Energy 0.146000 Eh
Sum of electronic and zero-point Energies -1256.562661 Eh
Sum of electronic and thermal Energies -1256.547408 Eh
Sum of electronic and thermal Enthalpies -1256.546464 Eh
Sum of electronic and thermal Free Energies -1256.607057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0079 1.2474 0.2908 5.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1841 -112.7289 -107.3544 -22.1418 -2.6600 -2.4916

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