GENERAL INFO

Title: 000288073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O
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: -1145.75934868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6204 -2.9222 -2.3077 4.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7325 -100.0899 -102.9494 2.6297 4.6124 1.9120

JOB |

Energies

Energy Value Units
SCF Done: -1145.75938096 Eh
Zero-point correction 0.210444 Eh
Thermal correction to Energy 0.225276 Eh
Thermal correction to Enthalpy 0.226220 Eh
Thermal correction to Gibbs Free Energy 0.166675 Eh
Sum of electronic and zero-point Energies -1145.548937 Eh
Sum of electronic and thermal Energies -1145.534105 Eh
Sum of electronic and thermal Enthalpies -1145.533160 Eh
Sum of electronic and thermal Free Energies -1145.592706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6516 -3.6875 -0.3222 4.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3853 -99.8606 -103.4940 -6.6791 1.4353 1.1250

Report data Creative Commons License
This HTML file Creative Commons License