GENERAL INFO

Title: 000206376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O3
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: -1047.83413095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 2.2240 1.9060 4.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5261 -124.7594 -126.6191 2.3171 -6.1629 -4.5178

JOB |

Energies

Energy Value Units
SCF Done: -1047.83411384 Eh
Zero-point correction 0.335615 Eh
Thermal correction to Energy 0.356849 Eh
Thermal correction to Enthalpy 0.357793 Eh
Thermal correction to Gibbs Free Energy 0.284295 Eh
Sum of electronic and zero-point Energies -1047.498499 Eh
Sum of electronic and thermal Energies -1047.477265 Eh
Sum of electronic and thermal Enthalpies -1047.476321 Eh
Sum of electronic and thermal Free Energies -1047.549819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4908 -2.7049 -1.9857 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3018 -125.4260 -126.5600 -3.7053 5.7775 -3.9139

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