GENERAL INFO

Title: 000023055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.514531426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -0.0737 -7.0947 7.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9424 -119.2067 -129.6023 17.6521 -0.4478 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -956.514448094 Eh
Zero-point correction 0.421924 Eh
Thermal correction to Energy 0.446137 Eh
Thermal correction to Enthalpy 0.447081 Eh
Thermal correction to Gibbs Free Energy 0.360963 Eh
Sum of electronic and zero-point Energies -956.092524 Eh
Sum of electronic and thermal Energies -956.068311 Eh
Sum of electronic and thermal Enthalpies -956.067367 Eh
Sum of electronic and thermal Free Energies -956.153485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 7.0951 0.0452 7.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2086 -129.7299 -121.9433 -0.0478 19.9839 -0.0552

Report data Creative Commons License
This HTML file Creative Commons License