GENERAL INFO

Title: 000262103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO3
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: -1164.71964127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9739 1.1140 0.0705 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0490 -105.0419 -103.7387 -9.4445 0.8323 0.3711

JOB |

Energies

Energy Value Units
SCF Done: -1164.71965449 Eh
Zero-point correction 0.191907 Eh
Thermal correction to Energy 0.206280 Eh
Thermal correction to Enthalpy 0.207224 Eh
Thermal correction to Gibbs Free Energy 0.148775 Eh
Sum of electronic and zero-point Energies -1164.527747 Eh
Sum of electronic and thermal Energies -1164.513374 Eh
Sum of electronic and thermal Enthalpies -1164.512430 Eh
Sum of electronic and thermal Free Energies -1164.570880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 1.0195 -0.0593 3.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4369 -104.2861 -103.8336 -9.3983 0.8484 0.6500

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