GENERAL INFO

Title: 000294225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O
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: -1227.92356899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5863 1.4763 1.1564 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3712 -112.5222 -126.5367 -0.3381 6.2662 1.8953

JOB |

Energies

Energy Value Units
SCF Done: -1227.92356163 Eh
Zero-point correction 0.334887 Eh
Thermal correction to Energy 0.354507 Eh
Thermal correction to Enthalpy 0.355452 Eh
Thermal correction to Gibbs Free Energy 0.285119 Eh
Sum of electronic and zero-point Energies -1227.588674 Eh
Sum of electronic and thermal Energies -1227.569054 Eh
Sum of electronic and thermal Enthalpies -1227.568110 Eh
Sum of electronic and thermal Free Energies -1227.638443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5064 -1.6507 -0.9378 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7752 -112.5112 -126.0831 -1.3497 -7.2407 -0.5123

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