GENERAL INFO

Title: 000043083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 O 1
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: -1086.57846015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2837 0.9800 3.1040 5.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0541 -142.8461 -152.4509 7.8037 -24.8011 -7.7256

JOB |

Energies

Energy Value Units
SCF Done: -1086.57845066 Eh
Zero-point correction 0.416333 Eh
Thermal correction to Energy 0.440712 Eh
Thermal correction to Enthalpy 0.441656 Eh
Thermal correction to Gibbs Free Energy 0.356419 Eh
Sum of electronic and zero-point Energies -1086.162118 Eh
Sum of electronic and thermal Energies -1086.137739 Eh
Sum of electronic and thermal Enthalpies -1086.136795 Eh
Sum of electronic and thermal Free Energies -1086.222031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2694 -1.0134 -3.1125 5.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0772 -138.7504 -157.0360 -20.9603 -15.4800 -2.0033

Report data Creative Commons License
This HTML file Creative Commons License