GENERAL INFO

Title: 000223671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO3
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: -1433.44481487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9624 -1.1649 -2.0896 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8376 -136.8382 -142.3202 0.1037 -10.8444 -8.8367

JOB |

Energies

Energy Value Units
SCF Done: -1433.44476645 Eh
Zero-point correction 0.273219 Eh
Thermal correction to Energy 0.294396 Eh
Thermal correction to Enthalpy 0.295340 Eh
Thermal correction to Gibbs Free Energy 0.218660 Eh
Sum of electronic and zero-point Energies -1433.171548 Eh
Sum of electronic and thermal Energies -1433.150370 Eh
Sum of electronic and thermal Enthalpies -1433.149426 Eh
Sum of electronic and thermal Free Energies -1433.226107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 0.8273 -2.1958 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5411 -135.1583 -143.5245 -0.3941 10.1933 9.7998

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