GENERAL INFO

Title: 000210012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 O 3
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: -1625.24595504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3878 2.4729 2.2011 4.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8756 -131.1864 -113.3192 11.7890 7.2368 3.1960

JOB |

Energies

Energy Value Units
SCF Done: -1625.24595549 Eh
Zero-point correction 0.203316 Eh
Thermal correction to Energy 0.220113 Eh
Thermal correction to Enthalpy 0.221057 Eh
Thermal correction to Gibbs Free Energy 0.156238 Eh
Sum of electronic and zero-point Energies -1625.042640 Eh
Sum of electronic and thermal Energies -1625.025843 Eh
Sum of electronic and thermal Enthalpies -1625.024898 Eh
Sum of electronic and thermal Free Energies -1625.089717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2177 -2.6883 2.2043 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6860 -130.5733 -113.5297 14.1172 -7.9454 -2.0221

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