GENERAL INFO

Title: 000274246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O3
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: -1448.21137533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1462 2.7369 -1.0261 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9077 -156.0881 -145.2900 -14.2904 -9.5237 -9.3190

JOB |

Energies

Energy Value Units
SCF Done: -1448.21136064 Eh
Zero-point correction 0.240833 Eh
Thermal correction to Energy 0.259966 Eh
Thermal correction to Enthalpy 0.260910 Eh
Thermal correction to Gibbs Free Energy 0.190891 Eh
Sum of electronic and zero-point Energies -1447.970528 Eh
Sum of electronic and thermal Energies -1447.951395 Eh
Sum of electronic and thermal Enthalpies -1447.950450 Eh
Sum of electronic and thermal Free Energies -1448.020469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 -2.0676 1.6836 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3169 -150.8997 -141.7302 25.2534 6.0830 -3.7213

Report data Creative Commons License
This HTML file Creative Commons License