GENERAL INFO

Title: 000029798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 5 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: -1164.00342042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3100 4.4255 -2.4253 11.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1088 -152.3153 -155.9941 -9.3010 0.8454 3.3568

JOB |

Energies

Energy Value Units
SCF Done: -1164.00336619 Eh
Zero-point correction 0.463930 Eh
Thermal correction to Energy 0.488960 Eh
Thermal correction to Enthalpy 0.489904 Eh
Thermal correction to Gibbs Free Energy 0.406361 Eh
Sum of electronic and zero-point Energies -1163.539436 Eh
Sum of electronic and thermal Energies -1163.514406 Eh
Sum of electronic and thermal Enthalpies -1163.513462 Eh
Sum of electronic and thermal Free Energies -1163.597005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9104 5.2463 -2.4577 11.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9521 -155.1885 -156.2297 -15.5194 1.0628 3.5535

Report data Creative Commons License
This HTML file Creative Commons License