GENERAL INFO

Title: 000258211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161202
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: -1111.27378161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7581 -0.1991 -1.4495 3.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4074 -92.2326 -104.9317 3.5677 11.0570 -0.8876

JOB |

Energies

Energy Value Units
SCF Done: -1111.27374314 Eh
Zero-point correction 0.272851 Eh
Thermal correction to Energy 0.288651 Eh
Thermal correction to Enthalpy 0.289596 Eh
Thermal correction to Gibbs Free Energy 0.228100 Eh
Sum of electronic and zero-point Energies -1111.000892 Eh
Sum of electronic and thermal Energies -1110.985092 Eh
Sum of electronic and thermal Enthalpies -1110.984148 Eh
Sum of electronic and thermal Free Energies -1111.045644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7564 -0.0111 1.4664 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1153 -92.2220 -104.9797 -2.2907 11.6725 -0.6321

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