GENERAL INFO

Title: 000292526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2
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: -996.889734128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6497 0.0159 -0.2326 4.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9780 -81.5969 -95.3892 -0.1420 2.9666 -2.9064

JOB |

Energies

Energy Value Units
SCF Done: -996.889674167 Eh
Zero-point correction 0.240716 Eh
Thermal correction to Energy 0.253901 Eh
Thermal correction to Enthalpy 0.254845 Eh
Thermal correction to Gibbs Free Energy 0.200249 Eh
Sum of electronic and zero-point Energies -996.648958 Eh
Sum of electronic and thermal Energies -996.635773 Eh
Sum of electronic and thermal Enthalpies -996.634829 Eh
Sum of electronic and thermal Free Energies -996.689425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6464 -0.0866 -0.2700 4.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4572 -81.0166 -95.9228 -0.5375 -2.7986 0.4866

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