GENERAL INFO

Title: 000298383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O
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: -1337.30160236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1492 -0.5274 -3.2487 6.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6617 -131.6635 -141.0476 -1.2553 -1.6901 -11.6011

JOB |

Energies

Energy Value Units
SCF Done: -1337.30165699 Eh
Zero-point correction 0.264962 Eh
Thermal correction to Energy 0.282171 Eh
Thermal correction to Enthalpy 0.283115 Eh
Thermal correction to Gibbs Free Energy 0.219040 Eh
Sum of electronic and zero-point Energies -1337.036695 Eh
Sum of electronic and thermal Energies -1337.019486 Eh
Sum of electronic and thermal Enthalpies -1337.018542 Eh
Sum of electronic and thermal Free Energies -1337.082617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8699 -2.3496 -2.8465 6.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5649 -143.6564 -129.2930 -3.6433 -2.4093 -10.4533

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