GENERAL INFO

Title: 000297297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.41321198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5602 -5.0353 -0.1470 6.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9194 -101.1374 -110.3944 -8.2895 -2.6472 2.3600

JOB |

Energies

Energy Value Units
SCF Done: -1149.41323361 Eh
Zero-point correction 0.279207 Eh
Thermal correction to Energy 0.296244 Eh
Thermal correction to Enthalpy 0.297189 Eh
Thermal correction to Gibbs Free Energy 0.232139 Eh
Sum of electronic and zero-point Energies -1149.134026 Eh
Sum of electronic and thermal Energies -1149.116989 Eh
Sum of electronic and thermal Enthalpies -1149.116045 Eh
Sum of electronic and thermal Free Energies -1149.181095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 -5.0830 -0.3415 6.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0317 -102.4879 -109.9847 -6.0498 -2.5764 3.0320

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