GENERAL INFO

Title: 000122560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 2
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: -934.569002591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5712 0.9052 -0.3137 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9335 -126.0784 -119.8302 1.2988 -1.1000 8.1085

JOB |

Energies

Energy Value Units
SCF Done: -934.569005505 Eh
Zero-point correction 0.321247 Eh
Thermal correction to Energy 0.342052 Eh
Thermal correction to Enthalpy 0.342996 Eh
Thermal correction to Gibbs Free Energy 0.270659 Eh
Sum of electronic and zero-point Energies -934.247758 Eh
Sum of electronic and thermal Energies -934.226954 Eh
Sum of electronic and thermal Enthalpies -934.226009 Eh
Sum of electronic and thermal Free Energies -934.298347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5326 1.0644 -0.2354 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1360 -126.1399 -119.5943 1.9665 -1.1653 7.9695

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