GENERAL INFO

Title: 000266858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165578
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: -1412.30866031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8266 -2.9408 -2.3899 6.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2402 -128.6106 -142.1450 12.7232 7.9039 -4.2155

JOB |

Energies

Energy Value Units
SCF Done: -1412.30868070 Eh
Zero-point correction 0.264618 Eh
Thermal correction to Energy 0.283799 Eh
Thermal correction to Enthalpy 0.284743 Eh
Thermal correction to Gibbs Free Energy 0.214348 Eh
Sum of electronic and zero-point Energies -1412.044063 Eh
Sum of electronic and thermal Energies -1412.024882 Eh
Sum of electronic and thermal Enthalpies -1412.023938 Eh
Sum of electronic and thermal Free Energies -1412.094333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3445 -2.3854 -1.5363 6.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2908 -127.0447 -139.2902 8.6797 5.1829 -6.0206

Report data Creative Commons License
This HTML file Creative Commons License