GENERAL INFO

Title: 000247311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2
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: -1338.17905702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0802 3.4955 2.7619 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6108 -145.3664 -137.0267 -7.3301 -2.8767 4.3793

JOB |

Energies

Energy Value Units
SCF Done: -1338.17909137 Eh
Zero-point correction 0.267056 Eh
Thermal correction to Energy 0.286225 Eh
Thermal correction to Enthalpy 0.287169 Eh
Thermal correction to Gibbs Free Energy 0.217366 Eh
Sum of electronic and zero-point Energies -1337.912035 Eh
Sum of electronic and thermal Energies -1337.892866 Eh
Sum of electronic and thermal Enthalpies -1337.891922 Eh
Sum of electronic and thermal Free Energies -1337.961725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5740 3.1360 2.5934 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7707 -146.8872 -137.4809 -7.4091 -4.2118 4.2707

Report data Creative Commons License
This HTML file Creative Commons License