GENERAL INFO

Title: 000174449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 6
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: -1065.39826224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6289 -0.5423 2.3467 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5954 -139.9846 -145.2319 10.4796 -7.8216 -3.7161

JOB |

Energies

Energy Value Units
SCF Done: -1065.39821239 Eh
Zero-point correction 0.401095 Eh
Thermal correction to Energy 0.424662 Eh
Thermal correction to Enthalpy 0.425606 Eh
Thermal correction to Gibbs Free Energy 0.345782 Eh
Sum of electronic and zero-point Energies -1064.997118 Eh
Sum of electronic and thermal Energies -1064.973550 Eh
Sum of electronic and thermal Enthalpies -1064.972606 Eh
Sum of electronic and thermal Free Energies -1065.052431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5899 -0.9616 -2.2532 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0715 -138.8508 -146.4347 -11.9233 -4.6919 2.2312

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