GENERAL INFO

Title: 000153536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -779.535255377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8054 4.7697 2.8247 5.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9553 -106.8552 -107.9570 -0.9102 4.4570 3.0046

JOB |

Energies

Energy Value Units
SCF Done: -779.535168176 Eh
Zero-point correction 0.308630 Eh
Thermal correction to Energy 0.326075 Eh
Thermal correction to Enthalpy 0.327019 Eh
Thermal correction to Gibbs Free Energy 0.264072 Eh
Sum of electronic and zero-point Energies -779.226539 Eh
Sum of electronic and thermal Energies -779.209093 Eh
Sum of electronic and thermal Enthalpies -779.208149 Eh
Sum of electronic and thermal Free Energies -779.271096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8539 5.3619 1.3773 5.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1272 -105.7850 -109.5419 1.2219 4.5836 2.1977

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