GENERAL INFO

Title: 000016073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 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: -1089.48233538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1014 0.8772 0.1493 2.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9460 -91.4318 -92.7886 7.9837 4.9263 -0.5959

JOB |

Energies

Energy Value Units
SCF Done: -1089.48229356 Eh
Zero-point correction 0.183452 Eh
Thermal correction to Energy 0.198364 Eh
Thermal correction to Enthalpy 0.199308 Eh
Thermal correction to Gibbs Free Energy 0.139076 Eh
Sum of electronic and zero-point Energies -1089.298841 Eh
Sum of electronic and thermal Energies -1089.283930 Eh
Sum of electronic and thermal Enthalpies -1089.282986 Eh
Sum of electronic and thermal Free Energies -1089.343217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0635 -0.9316 -0.2842 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4898 -91.7378 -91.9312 9.3867 -0.2834 0.7894

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