GENERAL INFO

Title: 000155969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -858.405450317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 0.6687 0.2491 0.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1651 -131.7568 -115.6195 -1.5350 -1.5163 0.9336

JOB |

Energies

Energy Value Units
SCF Done: -858.405423030 Eh
Zero-point correction 0.310566 Eh
Thermal correction to Energy 0.329981 Eh
Thermal correction to Enthalpy 0.330925 Eh
Thermal correction to Gibbs Free Energy 0.262337 Eh
Sum of electronic and zero-point Energies -858.094857 Eh
Sum of electronic and thermal Energies -858.075442 Eh
Sum of electronic and thermal Enthalpies -858.074498 Eh
Sum of electronic and thermal Free Energies -858.143086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 -0.6330 -0.3233 0.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3348 -131.7264 -115.3839 0.1244 2.6781 -0.5638

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