GENERAL INFO

Title: 000028479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -863.946088369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 0.7341 0.7363 1.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3509 -121.2342 -126.4319 -1.4828 -9.6771 1.6411

JOB |

Energies

Energy Value Units
SCF Done: -863.946101350 Eh
Zero-point correction 0.395090 Eh
Thermal correction to Energy 0.416452 Eh
Thermal correction to Enthalpy 0.417397 Eh
Thermal correction to Gibbs Free Energy 0.338742 Eh
Sum of electronic and zero-point Energies -863.551012 Eh
Sum of electronic and thermal Energies -863.529649 Eh
Sum of electronic and thermal Enthalpies -863.528705 Eh
Sum of electronic and thermal Free Energies -863.607359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -0.6724 -0.7918 1.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8519 -121.5850 -126.6332 0.7547 9.7597 1.9728

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