GENERAL INFO

Title: 000211822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.120520160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0028 -1.0240 -2.7018 4.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9726 -122.2953 -135.0827 3.7692 -8.1440 6.1473

JOB |

Energies

Energy Value Units
SCF Done: -939.120563032 Eh
Zero-point correction 0.399407 Eh
Thermal correction to Energy 0.420081 Eh
Thermal correction to Enthalpy 0.421025 Eh
Thermal correction to Gibbs Free Energy 0.349674 Eh
Sum of electronic and zero-point Energies -938.721156 Eh
Sum of electronic and thermal Energies -938.700482 Eh
Sum of electronic and thermal Enthalpies -938.699538 Eh
Sum of electronic and thermal Free Energies -938.770889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3321 2.6135 2.5375 4.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2537 -120.2412 -139.9798 0.3494 5.2625 -3.6009

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