GENERAL INFO

Title: 000002812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 N 2
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: -1416.69017291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0008 0.3034 2.8028 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1523 -136.3584 -165.6229 -5.8434 -11.9981 -6.6801

JOB |

Energies

Energy Value Units
SCF Done: -1416.69012450 Eh
Zero-point correction 0.325776 Eh
Thermal correction to Energy 0.345919 Eh
Thermal correction to Enthalpy 0.346864 Eh
Thermal correction to Gibbs Free Energy 0.276534 Eh
Sum of electronic and zero-point Energies -1416.364348 Eh
Sum of electronic and thermal Energies -1416.344205 Eh
Sum of electronic and thermal Enthalpies -1416.343261 Eh
Sum of electronic and thermal Free Energies -1416.413590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5488 0.2361 -2.3238 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8523 -136.4565 -160.9605 5.5830 -17.6539 3.5095

Report data Creative Commons License
This HTML file Creative Commons License