GENERAL INFO

Title: 000294322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190073
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: -1111.34435917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0592 -1.5748 1.6489 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4169 -96.8431 -103.5124 3.1400 2.2910 -5.8680

JOB |

Energies

Energy Value Units
SCF Done: -1111.34436409 Eh
Zero-point correction 0.271175 Eh
Thermal correction to Energy 0.288143 Eh
Thermal correction to Enthalpy 0.289087 Eh
Thermal correction to Gibbs Free Energy 0.223989 Eh
Sum of electronic and zero-point Energies -1111.073189 Eh
Sum of electronic and thermal Energies -1111.056221 Eh
Sum of electronic and thermal Enthalpies -1111.055277 Eh
Sum of electronic and thermal Free Energies -1111.120375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1453 -1.4856 1.7251 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2705 -96.7383 -102.8906 2.2973 3.6657 -5.5761

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