GENERAL INFO

Title: 000048715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30147
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: -863.992440444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -0.4488 -0.0215 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8024 -122.8984 -126.5207 -3.5031 1.5461 -0.1226

JOB |

Energies

Energy Value Units
SCF Done: -863.992453293 Eh
Zero-point correction 0.399620 Eh
Thermal correction to Energy 0.418287 Eh
Thermal correction to Enthalpy 0.419231 Eh
Thermal correction to Gibbs Free Energy 0.352906 Eh
Sum of electronic and zero-point Energies -863.592833 Eh
Sum of electronic and thermal Energies -863.574166 Eh
Sum of electronic and thermal Enthalpies -863.573222 Eh
Sum of electronic and thermal Free Energies -863.639548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8368 -0.5848 -0.0010 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6509 -122.7295 -126.4970 3.2416 1.6458 0.1302

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