GENERAL INFO

Title: 000284254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4
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: -1355.19943953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3889 -5.2267 -0.9277 6.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4713 -135.9218 -129.8238 22.7244 3.1659 -6.8709

JOB |

Energies

Energy Value Units
SCF Done: -1355.19944386 Eh
Zero-point correction 0.233454 Eh
Thermal correction to Energy 0.252169 Eh
Thermal correction to Enthalpy 0.253113 Eh
Thermal correction to Gibbs Free Energy 0.181225 Eh
Sum of electronic and zero-point Energies -1354.965990 Eh
Sum of electronic and thermal Energies -1354.947275 Eh
Sum of electronic and thermal Enthalpies -1354.946330 Eh
Sum of electronic and thermal Free Energies -1355.018219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5654 -5.1430 0.7117 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1248 -140.0161 -126.0614 24.9321 -4.7925 -3.9095

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