GENERAL INFO

Title: 000259200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO4
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: -1356.25617995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5347 -2.8927 -1.3144 8.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1963 -118.5602 -125.3376 12.3518 13.7848 -5.8631

JOB |

Energies

Energy Value Units
SCF Done: -1356.25612726 Eh
Zero-point correction 0.254370 Eh
Thermal correction to Energy 0.273377 Eh
Thermal correction to Enthalpy 0.274321 Eh
Thermal correction to Gibbs Free Energy 0.203196 Eh
Sum of electronic and zero-point Energies -1356.001757 Eh
Sum of electronic and thermal Energies -1355.982750 Eh
Sum of electronic and thermal Enthalpies -1355.981806 Eh
Sum of electronic and thermal Free Energies -1356.052932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3864 -3.4584 0.6153 8.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5485 -123.5927 -117.8448 16.0463 5.5832 -5.1771

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