GENERAL INFO

Title: 000124845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 4 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: -1033.68587538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1217 -3.4257 2.4395 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3923 -158.7764 -145.9917 -17.5963 -8.6892 -14.5993

JOB |

Energies

Energy Value Units
SCF Done: -1033.68583646 Eh
Zero-point correction 0.442879 Eh
Thermal correction to Energy 0.468085 Eh
Thermal correction to Enthalpy 0.469030 Eh
Thermal correction to Gibbs Free Energy 0.383353 Eh
Sum of electronic and zero-point Energies -1033.242957 Eh
Sum of electronic and thermal Energies -1033.217751 Eh
Sum of electronic and thermal Enthalpies -1033.216807 Eh
Sum of electronic and thermal Free Energies -1033.302484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2032 -3.1883 2.6768 4.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9521 -160.5658 -143.8830 -18.5043 -6.7462 -13.7700

Report data Creative Commons License
This HTML file Creative Commons License