GENERAL INFO

Title: 000043347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29331
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: -779.457439567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1143 -0.8221 -0.1329 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7660 -132.0127 -112.1912 -1.7015 1.5180 -2.6925

JOB |

Energies

Energy Value Units
SCF Done: -779.457457503 Eh
Zero-point correction 0.304336 Eh
Thermal correction to Energy 0.323701 Eh
Thermal correction to Enthalpy 0.324646 Eh
Thermal correction to Gibbs Free Energy 0.255123 Eh
Sum of electronic and zero-point Energies -779.153121 Eh
Sum of electronic and thermal Energies -779.133756 Eh
Sum of electronic and thermal Enthalpies -779.132812 Eh
Sum of electronic and thermal Free Energies -779.202335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0558 0.9669 -0.0421 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0729 -131.6081 -111.9670 -4.3403 -2.0314 2.5528

Report data Creative Commons License
This HTML file Creative Commons License