GENERAL INFO

Title: 000041437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3
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: -745.009022621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0848 -0.1704 0.0496 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0556 -113.7159 -96.5317 -0.0465 0.0312 -1.2998

JOB |

Energies

Energy Value Units
SCF Done: -745.009005107 Eh
Zero-point correction 0.286021 Eh
Thermal correction to Energy 0.303300 Eh
Thermal correction to Enthalpy 0.304244 Eh
Thermal correction to Gibbs Free Energy 0.238508 Eh
Sum of electronic and zero-point Energies -744.722984 Eh
Sum of electronic and thermal Energies -744.705706 Eh
Sum of electronic and thermal Enthalpies -744.704761 Eh
Sum of electronic and thermal Free Energies -744.770497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 0.0168 0.2188 4.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1977 -96.4305 -113.7427 -0.4614 -1.3177 -0.3756

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