GENERAL INFO

Title: 000183285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 1
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: -993.229226413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 0.2404 1.1637 1.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2997 -135.2373 -142.2357 -17.8189 -5.5519 3.9417

JOB |

Energies

Energy Value Units
SCF Done: -993.229231203 Eh
Zero-point correction 0.391478 Eh
Thermal correction to Energy 0.414009 Eh
Thermal correction to Enthalpy 0.414953 Eh
Thermal correction to Gibbs Free Energy 0.339080 Eh
Sum of electronic and zero-point Energies -992.837753 Eh
Sum of electronic and thermal Energies -992.815222 Eh
Sum of electronic and thermal Enthalpies -992.814278 Eh
Sum of electronic and thermal Free Energies -992.890152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 -0.5621 1.0527 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2997 -133.4519 -143.5076 -18.8281 0.9374 -1.8325

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