GENERAL INFO

Title: 000272380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6ClNO4
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: -1351.54024764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9208 -0.6915 0.5953 5.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0223 -132.0520 -122.1185 -13.3835 -0.6256 -0.5667

JOB |

Energies

Energy Value Units
SCF Done: -1351.54023240 Eh
Zero-point correction 0.167150 Eh
Thermal correction to Energy 0.182971 Eh
Thermal correction to Enthalpy 0.183915 Eh
Thermal correction to Gibbs Free Energy 0.122357 Eh
Sum of electronic and zero-point Energies -1351.373083 Eh
Sum of electronic and thermal Energies -1351.357261 Eh
Sum of electronic and thermal Enthalpies -1351.356317 Eh
Sum of electronic and thermal Free Energies -1351.417876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8330 1.2373 -0.5743 5.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2850 -129.1248 -122.1462 14.1551 1.1840 -1.4453

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