GENERAL INFO

Title: 000274269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO2
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: -1089.52977891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5776 3.0885 0.3701 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0766 -91.3682 -97.2667 -14.0815 -0.9866 -1.8396

JOB |

Energies

Energy Value Units
SCF Done: -1089.52982358 Eh
Zero-point correction 0.187118 Eh
Thermal correction to Energy 0.200173 Eh
Thermal correction to Enthalpy 0.201117 Eh
Thermal correction to Gibbs Free Energy 0.147027 Eh
Sum of electronic and zero-point Energies -1089.342706 Eh
Sum of electronic and thermal Energies -1089.329650 Eh
Sum of electronic and thermal Enthalpies -1089.328706 Eh
Sum of electronic and thermal Free Energies -1089.382797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2352 -3.1518 -0.1435 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9588 -89.1867 -96.9720 15.5966 0.3095 -2.2452

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