GENERAL INFO

Title: 000209874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3
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: -1095.90590441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 3.8029 -0.4717 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6688 -153.5311 -169.0449 -9.6647 -4.7234 0.7362

JOB |

Energies

Energy Value Units
SCF Done: -1095.90588730 Eh
Zero-point correction 0.496105 Eh
Thermal correction to Energy 0.521694 Eh
Thermal correction to Enthalpy 0.522638 Eh
Thermal correction to Gibbs Free Energy 0.437349 Eh
Sum of electronic and zero-point Energies -1095.409782 Eh
Sum of electronic and thermal Energies -1095.384193 Eh
Sum of electronic and thermal Enthalpies -1095.383249 Eh
Sum of electronic and thermal Free Energies -1095.468538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9702 -3.7734 0.5283 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3398 -153.7687 -169.1573 10.2257 4.3961 0.5933

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