GENERAL INFO

Title: 000274907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClN3
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: -1285.29850570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8152 -1.0208 0.0189 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5841 -131.8151 -137.2529 -8.5918 0.1689 0.1122

JOB |

Energies

Energy Value Units
SCF Done: -1285.29846207 Eh
Zero-point correction 0.377294 Eh
Thermal correction to Energy 0.399565 Eh
Thermal correction to Enthalpy 0.400510 Eh
Thermal correction to Gibbs Free Energy 0.323799 Eh
Sum of electronic and zero-point Energies -1284.921168 Eh
Sum of electronic and thermal Energies -1284.898897 Eh
Sum of electronic and thermal Enthalpies -1284.897952 Eh
Sum of electronic and thermal Free Energies -1284.974663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7554 -1.3581 -0.0045 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3621 -133.1191 -137.2533 -11.1010 0.0299 0.0103

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