GENERAL INFO

Title: 000233543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138658
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: -1089.57545186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1577 -0.0051 -0.5665 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4346 -103.6223 -90.5295 0.0751 6.9084 0.0722

JOB |

Energies

Energy Value Units
SCF Done: -1089.57545483 Eh
Zero-point correction 0.187709 Eh
Thermal correction to Energy 0.200984 Eh
Thermal correction to Enthalpy 0.201928 Eh
Thermal correction to Gibbs Free Energy 0.145215 Eh
Sum of electronic and zero-point Energies -1089.387746 Eh
Sum of electronic and thermal Energies -1089.374471 Eh
Sum of electronic and thermal Enthalpies -1089.373527 Eh
Sum of electronic and thermal Free Energies -1089.430239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1225 -0.0016 0.7360 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0715 -103.6220 -89.9037 -0.0606 6.8187 -0.0662

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