GENERAL INFO

Title: 000060307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 4 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.939692657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 7.3730 0.0023 7.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
230.9621 -87.8080 -106.0620 0.1846 0.7440 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -917.939692654 Eh
Zero-point correction 0.420957 Eh
Thermal correction to Energy 0.444085 Eh
Thermal correction to Enthalpy 0.445029 Eh
Thermal correction to Gibbs Free Energy 0.366909 Eh
Sum of electronic and zero-point Energies -917.518735 Eh
Sum of electronic and thermal Energies -917.495608 Eh
Sum of electronic and thermal Enthalpies -917.494663 Eh
Sum of electronic and thermal Free Energies -917.572784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -5.4943 0.0000 5.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
230.9638 -90.3245 -106.0636 0.0011 0.0247 0.0006

Report data Creative Commons License
This HTML file Creative Commons License