GENERAL INFO

Title: 000248216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO3
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: -1665.72577727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5555 -2.7967 -0.8099 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4335 -139.4275 -119.6651 9.5576 2.7075 -0.7451

JOB |

Energies

Energy Value Units
SCF Done: -1665.72579196 Eh
Zero-point correction 0.254989 Eh
Thermal correction to Energy 0.273797 Eh
Thermal correction to Enthalpy 0.274741 Eh
Thermal correction to Gibbs Free Energy 0.205070 Eh
Sum of electronic and zero-point Energies -1665.470803 Eh
Sum of electronic and thermal Energies -1665.451995 Eh
Sum of electronic and thermal Enthalpies -1665.451051 Eh
Sum of electronic and thermal Free Energies -1665.520722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 2.7762 0.8835 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9316 -139.5839 -119.5911 -10.8986 -3.4811 -1.0592

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