GENERAL INFO

Title: 000294116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.16424410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 1.3873 0.1482 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2059 -96.0247 -105.1806 -3.6290 4.2259 2.4491

JOB |

Energies

Energy Value Units
SCF Done: -1110.16425448 Eh
Zero-point correction 0.251723 Eh
Thermal correction to Energy 0.267041 Eh
Thermal correction to Enthalpy 0.267985 Eh
Thermal correction to Gibbs Free Energy 0.206541 Eh
Sum of electronic and zero-point Energies -1109.912532 Eh
Sum of electronic and thermal Energies -1109.897213 Eh
Sum of electronic and thermal Enthalpies -1109.896269 Eh
Sum of electronic and thermal Free Energies -1109.957713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1326 1.3558 -0.3091 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9120 -96.3055 -104.4030 5.0038 3.8977 -3.1924

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