GENERAL INFO

Title: 000294323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O2
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: -1186.48826200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3056 -1.5143 0.7479 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5713 -103.3958 -109.4629 -7.9990 0.0581 -10.7254

JOB |

Energies

Energy Value Units
SCF Done: -1186.48817661 Eh
Zero-point correction 0.275643 Eh
Thermal correction to Energy 0.293863 Eh
Thermal correction to Enthalpy 0.294807 Eh
Thermal correction to Gibbs Free Energy 0.222794 Eh
Sum of electronic and zero-point Energies -1186.212534 Eh
Sum of electronic and thermal Energies -1186.194314 Eh
Sum of electronic and thermal Enthalpies -1186.193370 Eh
Sum of electronic and thermal Free Energies -1186.265382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 -0.7032 -0.8840 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7175 -111.2498 -107.7961 3.5684 5.7617 9.3926

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