GENERAL INFO

Title: 000266618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO4
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: -1508.57013828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 1.3777 -1.2394 1.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2510 -142.1477 -149.5326 15.7961 -9.6168 -1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1508.57014107 Eh
Zero-point correction 0.277942 Eh
Thermal correction to Energy 0.299709 Eh
Thermal correction to Enthalpy 0.300654 Eh
Thermal correction to Gibbs Free Energy 0.225051 Eh
Sum of electronic and zero-point Energies -1508.292200 Eh
Sum of electronic and thermal Energies -1508.270432 Eh
Sum of electronic and thermal Enthalpies -1508.269487 Eh
Sum of electronic and thermal Free Energies -1508.345090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 1.6885 0.6881 1.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4561 -137.3998 -149.1642 -20.0855 -4.3947 0.2600

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