GENERAL INFO

Title: 000236971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144858
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: -1111.33753015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0056 0.1189 1.3263 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2543 -103.8002 -118.5467 0.0747 3.6808 -1.9285

JOB |

Energies

Energy Value Units
SCF Done: -1111.33756850 Eh
Zero-point correction 0.270891 Eh
Thermal correction to Energy 0.288217 Eh
Thermal correction to Enthalpy 0.289161 Eh
Thermal correction to Gibbs Free Energy 0.223209 Eh
Sum of electronic and zero-point Energies -1111.066678 Eh
Sum of electronic and thermal Energies -1111.049352 Eh
Sum of electronic and thermal Enthalpies -1111.048408 Eh
Sum of electronic and thermal Free Energies -1111.114360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7493 1.8534 -0.5713 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3091 -117.4228 -103.3212 -8.3249 2.8394 0.3708

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