GENERAL INFO

Title: 000275607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173603
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: -1089.51081148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3629 -1.5672 0.5616 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9876 -96.1941 -103.4065 -10.6846 0.1648 7.3332

JOB |

Energies

Energy Value Units
SCF Done: -1089.51080858 Eh
Zero-point correction 0.184099 Eh
Thermal correction to Energy 0.199102 Eh
Thermal correction to Enthalpy 0.200046 Eh
Thermal correction to Gibbs Free Energy 0.138817 Eh
Sum of electronic and zero-point Energies -1089.326710 Eh
Sum of electronic and thermal Energies -1089.311706 Eh
Sum of electronic and thermal Enthalpies -1089.310762 Eh
Sum of electronic and thermal Free Energies -1089.371991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2247 1.6477 0.3701 1.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4110 -101.0457 -101.5870 -8.3121 1.6791 -8.0143

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