GENERAL INFO

Title: 000259769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClN2O
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: -1336.04828735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1273 -1.3936 2.3654 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2900 -135.2659 -128.2692 0.4556 -3.4948 -6.9839

JOB |

Energies

Energy Value Units
SCF Done: -1336.04829281 Eh
Zero-point correction 0.239812 Eh
Thermal correction to Energy 0.256649 Eh
Thermal correction to Enthalpy 0.257594 Eh
Thermal correction to Gibbs Free Energy 0.193128 Eh
Sum of electronic and zero-point Energies -1335.808481 Eh
Sum of electronic and thermal Energies -1335.791643 Eh
Sum of electronic and thermal Enthalpies -1335.790699 Eh
Sum of electronic and thermal Free Energies -1335.855165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8122 2.9633 0.0065 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1058 -123.2470 -139.6847 5.0180 0.0445 -0.0348

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