GENERAL INFO

Title: 000258830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O2
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: -1412.42762910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4773 -0.2886 0.4907 2.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0109 -134.5068 -145.2826 2.2380 -6.4207 1.5647

JOB |

Energies

Energy Value Units
SCF Done: -1412.42759619 Eh
Zero-point correction 0.267001 Eh
Thermal correction to Energy 0.286185 Eh
Thermal correction to Enthalpy 0.287130 Eh
Thermal correction to Gibbs Free Energy 0.216162 Eh
Sum of electronic and zero-point Energies -1412.160596 Eh
Sum of electronic and thermal Energies -1412.141411 Eh
Sum of electronic and thermal Enthalpies -1412.140467 Eh
Sum of electronic and thermal Free Energies -1412.211434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4876 0.4163 0.3175 2.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2747 -136.3532 -143.7002 4.2147 5.0958 -4.4688

Report data Creative Commons License
This HTML file Creative Commons License