GENERAL INFO

Title: 000272006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.10556487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6330 -1.9927 -1.5595 3.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1823 -143.2233 -141.0035 0.7831 5.3524 -3.4729

JOB |

Energies

Energy Value Units
SCF Done: -1051.10554819 Eh
Zero-point correction 0.388013 Eh
Thermal correction to Energy 0.409454 Eh
Thermal correction to Enthalpy 0.410398 Eh
Thermal correction to Gibbs Free Energy 0.335540 Eh
Sum of electronic and zero-point Energies -1050.717535 Eh
Sum of electronic and thermal Energies -1050.696094 Eh
Sum of electronic and thermal Enthalpies -1050.695150 Eh
Sum of electronic and thermal Free Energies -1050.770008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6987 -2.4318 0.3756 3.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0778 -145.7781 -138.7510 -2.5659 4.0058 1.1182

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