GENERAL INFO

Title: 000158659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 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: -1144.79673795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 2.1926 0.5883 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9932 -114.5005 -92.9849 -20.6339 7.3265 2.5351

JOB |

Energies

Energy Value Units
SCF Done: -1144.79673249 Eh
Zero-point correction 0.201577 Eh
Thermal correction to Energy 0.217457 Eh
Thermal correction to Enthalpy 0.218401 Eh
Thermal correction to Gibbs Free Energy 0.153728 Eh
Sum of electronic and zero-point Energies -1144.595156 Eh
Sum of electronic and thermal Energies -1144.579275 Eh
Sum of electronic and thermal Enthalpies -1144.578331 Eh
Sum of electronic and thermal Free Energies -1144.643005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 -1.9776 0.9650 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3283 -116.7218 -92.6794 -21.5796 -2.3102 3.0652

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