GENERAL INFO

Title: 000233007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO3
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: -1396.63338909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5139 0.9733 0.1623 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7296 -117.5400 -141.8442 -3.9121 -11.7516 -1.2770

JOB |

Energies

Energy Value Units
SCF Done: -1396.63342124 Eh
Zero-point correction 0.294824 Eh
Thermal correction to Energy 0.314352 Eh
Thermal correction to Enthalpy 0.315296 Eh
Thermal correction to Gibbs Free Energy 0.242944 Eh
Sum of electronic and zero-point Energies -1396.338597 Eh
Sum of electronic and thermal Energies -1396.319069 Eh
Sum of electronic and thermal Enthalpies -1396.318125 Eh
Sum of electronic and thermal Free Energies -1396.390477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4779 1.0206 0.2067 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0936 -118.0251 -140.1536 -2.9134 -11.7357 1.8535

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