GENERAL INFO

Title: 000259405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O2
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: -1184.04085631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5060 -3.2297 1.5218 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2338 -90.1057 -103.9255 11.1152 -14.1562 3.8789

JOB |

Energies

Energy Value Units
SCF Done: -1184.04084492 Eh
Zero-point correction 0.230390 Eh
Thermal correction to Energy 0.246776 Eh
Thermal correction to Enthalpy 0.247720 Eh
Thermal correction to Gibbs Free Energy 0.183556 Eh
Sum of electronic and zero-point Energies -1183.810455 Eh
Sum of electronic and thermal Energies -1183.794069 Eh
Sum of electronic and thermal Enthalpies -1183.793125 Eh
Sum of electronic and thermal Free Energies -1183.857289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9612 -3.0800 -1.6116 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1619 -87.7106 -100.6639 -9.1895 -12.5784 -0.8784

Report data Creative Commons License
This HTML file Creative Commons License