GENERAL INFO

Title: 000249084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4
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: -1280.29569683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4930 0.4012 0.3061 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1297 -96.5269 -121.0499 3.2162 14.9418 -3.0572

JOB |

Energies

Energy Value Units
SCF Done: -1280.29570212 Eh
Zero-point correction 0.243518 Eh
Thermal correction to Energy 0.262176 Eh
Thermal correction to Enthalpy 0.263120 Eh
Thermal correction to Gibbs Free Energy 0.194795 Eh
Sum of electronic and zero-point Energies -1280.052185 Eh
Sum of electronic and thermal Energies -1280.033526 Eh
Sum of electronic and thermal Enthalpies -1280.032582 Eh
Sum of electronic and thermal Free Energies -1280.100907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4688 -0.3150 0.5741 3.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6441 -96.2865 -119.3450 1.4000 -15.7340 0.6695

Report data Creative Commons License
This HTML file Creative Commons License