GENERAL INFO

Title: 000272810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO3
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: -1358.58687942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8840 3.8564 0.7568 4.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9118 -136.0201 -134.9140 -5.2316 3.0601 2.4991

JOB |

Energies

Energy Value Units
SCF Done: -1358.58686711 Eh
Zero-point correction 0.288733 Eh
Thermal correction to Energy 0.307244 Eh
Thermal correction to Enthalpy 0.308188 Eh
Thermal correction to Gibbs Free Energy 0.240210 Eh
Sum of electronic and zero-point Energies -1358.298134 Eh
Sum of electronic and thermal Energies -1358.279623 Eh
Sum of electronic and thermal Enthalpies -1358.278679 Eh
Sum of electronic and thermal Free Energies -1358.346657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 -3.7369 0.5143 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1205 -133.5690 -135.3566 -5.9872 -2.0971 -2.8699

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