GENERAL INFO

Title: 000248232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO3
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: -1664.49116717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2770 -0.9004 1.9618 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7753 -132.4507 -121.2124 7.6074 -6.7245 8.8648

JOB |

Energies

Energy Value Units
SCF Done: -1664.49114315 Eh
Zero-point correction 0.232626 Eh
Thermal correction to Energy 0.249762 Eh
Thermal correction to Enthalpy 0.250706 Eh
Thermal correction to Gibbs Free Energy 0.183623 Eh
Sum of electronic and zero-point Energies -1664.258517 Eh
Sum of electronic and thermal Energies -1664.241381 Eh
Sum of electronic and thermal Enthalpies -1664.240437 Eh
Sum of electronic and thermal Free Energies -1664.307520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2191 1.5204 1.6503 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8140 -137.5388 -117.3151 8.3579 3.2813 -5.0737

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