GENERAL INFO

Title: 000211348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClN4
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: -1340.54526664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1289 1.2583 2.3528 7.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1169 -138.0135 -138.2459 3.0578 3.6116 1.3501

JOB |

Energies

Energy Value Units
SCF Done: -1340.54518792 Eh
Zero-point correction 0.393169 Eh
Thermal correction to Energy 0.416747 Eh
Thermal correction to Enthalpy 0.417691 Eh
Thermal correction to Gibbs Free Energy 0.335456 Eh
Sum of electronic and zero-point Energies -1340.152019 Eh
Sum of electronic and thermal Energies -1340.128441 Eh
Sum of electronic and thermal Enthalpies -1340.127497 Eh
Sum of electronic and thermal Free Energies -1340.209732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2943 -0.1355 2.1741 7.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6483 -137.1124 -138.5662 -2.2197 3.1727 2.6587

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