GENERAL INFO

Title: 000224066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClN
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: -1284.14237674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0845 0.1559 1.1749 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0946 -138.3550 -125.2797 -1.9651 5.2110 6.9299

JOB |

Energies

Energy Value Units
SCF Done: -1284.14235420 Eh
Zero-point correction 0.275322 Eh
Thermal correction to Energy 0.292667 Eh
Thermal correction to Enthalpy 0.293611 Eh
Thermal correction to Gibbs Free Energy 0.228270 Eh
Sum of electronic and zero-point Energies -1283.867032 Eh
Sum of electronic and thermal Energies -1283.849687 Eh
Sum of electronic and thermal Enthalpies -1283.848743 Eh
Sum of electronic and thermal Free Energies -1283.914084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -1.1876 -0.0381 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8089 -122.1973 -140.2667 -5.5414 -2.9166 -4.2363

Report data Creative Commons License
This HTML file Creative Commons License