GENERAL INFO

Title: 000298760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO4
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: -1433.67689409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4206 -2.5687 1.3844 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0478 -131.9785 -128.0872 -17.2045 3.6071 -3.4281

JOB |

Energies

Energy Value Units
SCF Done: -1433.67689802 Eh
Zero-point correction 0.289392 Eh
Thermal correction to Energy 0.310875 Eh
Thermal correction to Enthalpy 0.311819 Eh
Thermal correction to Gibbs Free Energy 0.235682 Eh
Sum of electronic and zero-point Energies -1433.387506 Eh
Sum of electronic and thermal Energies -1433.366023 Eh
Sum of electronic and thermal Enthalpies -1433.365079 Eh
Sum of electronic and thermal Free Energies -1433.441216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 1.4155 1.8392 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7168 -124.6564 -126.3187 -11.6653 -5.5351 4.8324

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