GENERAL INFO

Title: 000019587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1108.86753895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0250 4.1331 1.6738 6.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6390 -93.8362 -102.5183 -2.0581 -0.3592 1.2367

JOB |

Energies

Energy Value Units
SCF Done: -1108.86750882 Eh
Zero-point correction 0.223337 Eh
Thermal correction to Energy 0.239988 Eh
Thermal correction to Enthalpy 0.240932 Eh
Thermal correction to Gibbs Free Energy 0.177313 Eh
Sum of electronic and zero-point Energies -1108.644171 Eh
Sum of electronic and thermal Energies -1108.627521 Eh
Sum of electronic and thermal Enthalpies -1108.626576 Eh
Sum of electronic and thermal Free Energies -1108.690196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1676 4.1714 1.1473 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2700 -93.5779 -102.8454 -4.1114 -0.5947 0.1615

Report data Creative Commons License
This HTML file Creative Commons License