GENERAL INFO

Title: 000113911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1261.52996288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2678 -5.9793 -0.1960 6.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7525 -86.1530 -128.0279 12.7874 1.3482 -0.4528

JOB |

Energies

Energy Value Units
SCF Done: -1261.52993720 Eh
Zero-point correction 0.263149 Eh
Thermal correction to Energy 0.279894 Eh
Thermal correction to Enthalpy 0.280838 Eh
Thermal correction to Gibbs Free Energy 0.217022 Eh
Sum of electronic and zero-point Energies -1261.266788 Eh
Sum of electronic and thermal Energies -1261.250044 Eh
Sum of electronic and thermal Enthalpies -1261.249099 Eh
Sum of electronic and thermal Free Energies -1261.312915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1444 6.4986 0.0061 7.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5300 -83.2598 -128.0813 12.5851 -0.2364 0.2823

Report data Creative Commons License
This HTML file Creative Commons License