GENERAL INFO

Title: 000079513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 2
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: -1319.10832114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4894 -3.1895 -0.1634 5.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0099 -113.0225 -135.6178 -10.7455 -0.4959 1.4742

JOB |

Energies

Energy Value Units
SCF Done: -1319.10833214 Eh
Zero-point correction 0.245189 Eh
Thermal correction to Energy 0.262282 Eh
Thermal correction to Enthalpy 0.263227 Eh
Thermal correction to Gibbs Free Energy 0.199067 Eh
Sum of electronic and zero-point Energies -1318.863143 Eh
Sum of electronic and thermal Energies -1318.846050 Eh
Sum of electronic and thermal Enthalpies -1318.845105 Eh
Sum of electronic and thermal Free Energies -1318.909266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3288 -3.4082 0.0198 5.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3699 -112.7973 -135.7180 11.1823 -0.0374 -0.0383

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