GENERAL INFO

Title: 000260558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO6
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: -1622.06754340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9890 4.5473 -1.9422 5.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9194 -158.1706 -153.2287 27.9903 3.3777 2.0131

JOB |

Energies

Energy Value Units
SCF Done: -1622.06749037 Eh
Zero-point correction 0.304093 Eh
Thermal correction to Energy 0.328061 Eh
Thermal correction to Enthalpy 0.329005 Eh
Thermal correction to Gibbs Free Energy 0.247430 Eh
Sum of electronic and zero-point Energies -1621.763397 Eh
Sum of electronic and thermal Energies -1621.739429 Eh
Sum of electronic and thermal Enthalpies -1621.738485 Eh
Sum of electronic and thermal Free Energies -1621.820060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9440 3.4671 0.9123 5.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8923 -132.4778 -154.2960 -25.0438 6.5475 -0.1244

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