GENERAL INFO

Title: 000039401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1090.72315541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 3.0079 -3.4389 5.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6714 -95.0340 -99.4428 -6.8855 -6.9708 -3.9206

JOB |

Energies

Energy Value Units
SCF Done: -1090.72314092 Eh
Zero-point correction 0.208110 Eh
Thermal correction to Energy 0.223275 Eh
Thermal correction to Enthalpy 0.224220 Eh
Thermal correction to Gibbs Free Energy 0.162409 Eh
Sum of electronic and zero-point Energies -1090.515031 Eh
Sum of electronic and thermal Energies -1090.499866 Eh
Sum of electronic and thermal Enthalpies -1090.498921 Eh
Sum of electronic and thermal Free Energies -1090.560732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4137 -4.8405 -0.7614 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6802 -91.4679 -99.6860 -3.0403 9.8755 2.9155

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