GENERAL INFO

Title: 000114886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 2
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: -1106.75819748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7068 -6.9719 2.6415 7.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3892 -110.0121 -94.1898 11.5107 3.7955 -3.4547

JOB |

Energies

Energy Value Units
SCF Done: -1106.75822336 Eh
Zero-point correction 0.194413 Eh
Thermal correction to Energy 0.210084 Eh
Thermal correction to Enthalpy 0.211028 Eh
Thermal correction to Gibbs Free Energy 0.149606 Eh
Sum of electronic and zero-point Energies -1106.563811 Eh
Sum of electronic and thermal Energies -1106.548139 Eh
Sum of electronic and thermal Enthalpies -1106.547195 Eh
Sum of electronic and thermal Free Energies -1106.608617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5544 -5.9807 3.1778 7.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0723 -104.2334 -93.2807 18.4697 2.9655 -0.5766

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