GENERAL INFO

Title: 000273528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170505
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: -1089.51151473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4078 2.1648 0.6094 8.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1775 -85.0966 -96.6348 -7.6846 -1.0954 1.3809

JOB |

Energies

Energy Value Units
SCF Done: -1089.51157829 Eh
Zero-point correction 0.186104 Eh
Thermal correction to Energy 0.199763 Eh
Thermal correction to Enthalpy 0.200708 Eh
Thermal correction to Gibbs Free Energy 0.145493 Eh
Sum of electronic and zero-point Energies -1089.325475 Eh
Sum of electronic and thermal Energies -1089.311815 Eh
Sum of electronic and thermal Enthalpies -1089.310871 Eh
Sum of electronic and thermal Free Energies -1089.366085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6950 0.3758 0.0063 8.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0288 -88.6769 -96.8340 9.9996 0.0128 0.0283

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