GENERAL INFO

Title: 000158438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5
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: -855.564132800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0662 0.2099 0.0439 7.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0923 -136.6924 -122.8866 -19.7353 -3.2328 -0.6813

JOB |

Energies

Energy Value Units
SCF Done: -855.564121361 Eh
Zero-point correction 0.315195 Eh
Thermal correction to Energy 0.336313 Eh
Thermal correction to Enthalpy 0.337257 Eh
Thermal correction to Gibbs Free Energy 0.264316 Eh
Sum of electronic and zero-point Energies -855.248926 Eh
Sum of electronic and thermal Energies -855.227809 Eh
Sum of electronic and thermal Enthalpies -855.226864 Eh
Sum of electronic and thermal Free Energies -855.299805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0469 0.5300 0.1814 7.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9114 -138.4037 -122.7316 19.5603 -2.3815 0.4093

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