GENERAL INFO

Title: 000282687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O
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: -1259.98266348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 2.1375 3.0410 3.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5803 -130.6248 -123.0073 1.3360 -5.6981 -2.4188

JOB |

Energies

Energy Value Units
SCF Done: -1259.98259426 Eh
Zero-point correction 0.228750 Eh
Thermal correction to Energy 0.244948 Eh
Thermal correction to Enthalpy 0.245892 Eh
Thermal correction to Gibbs Free Energy 0.184017 Eh
Sum of electronic and zero-point Energies -1259.753844 Eh
Sum of electronic and thermal Energies -1259.737647 Eh
Sum of electronic and thermal Enthalpies -1259.736703 Eh
Sum of electronic and thermal Free Energies -1259.798578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9133 -3.0667 -2.1648 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1340 -130.0827 -121.9850 1.8197 6.2569 1.2328

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