GENERAL INFO

Title: 000293493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O
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: -1111.35229661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -0.6232 2.2592 2.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1808 -109.2491 -98.8701 3.1620 -6.0683 8.9360

JOB |

Energies

Energy Value Units
SCF Done: -1111.35226232 Eh
Zero-point correction 0.271378 Eh
Thermal correction to Energy 0.287931 Eh
Thermal correction to Enthalpy 0.288875 Eh
Thermal correction to Gibbs Free Energy 0.224678 Eh
Sum of electronic and zero-point Energies -1111.080885 Eh
Sum of electronic and thermal Energies -1111.064331 Eh
Sum of electronic and thermal Enthalpies -1111.063387 Eh
Sum of electronic and thermal Free Energies -1111.127584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1220 1.8860 -1.5315 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4431 -113.5206 -94.1416 -8.3449 3.8796 -1.0582

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