GENERAL INFO

Title: 000225410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3
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: -1206.80764000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3946 2.1251 -0.1318 2.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8326 -123.6340 -125.5568 5.3199 -1.3155 0.2924

JOB |

Energies

Energy Value Units
SCF Done: -1206.80753813 Eh
Zero-point correction 0.323067 Eh
Thermal correction to Energy 0.342304 Eh
Thermal correction to Enthalpy 0.343249 Eh
Thermal correction to Gibbs Free Energy 0.272700 Eh
Sum of electronic and zero-point Energies -1206.484471 Eh
Sum of electronic and thermal Energies -1206.465234 Eh
Sum of electronic and thermal Enthalpies -1206.464289 Eh
Sum of electronic and thermal Free Energies -1206.534838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 -2.0310 -0.6427 2.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0633 -123.1018 -125.2826 -5.9945 -0.2164 0.6260

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