GENERAL INFO

Title: 000269648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2
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: -1220.88191367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2097 3.0004 -1.7677 4.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8915 -114.1848 -114.8525 -9.3639 8.4614 8.7576

JOB |

Energies

Energy Value Units
SCF Done: -1220.88182311 Eh
Zero-point correction 0.212680 Eh
Thermal correction to Energy 0.228619 Eh
Thermal correction to Enthalpy 0.229563 Eh
Thermal correction to Gibbs Free Energy 0.167656 Eh
Sum of electronic and zero-point Energies -1220.669143 Eh
Sum of electronic and thermal Energies -1220.653204 Eh
Sum of electronic and thermal Enthalpies -1220.652260 Eh
Sum of electronic and thermal Free Energies -1220.714168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8252 -2.7775 -0.2941 4.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4052 -116.2270 -107.9650 -16.3689 -5.1562 -5.1833

Report data Creative Commons License
This HTML file Creative Commons License