GENERAL INFO

Title: 000117003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -993.506182052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.4997 0.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8497 -131.8625 -137.7884 31.1454 0.0237 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -993.506182253 Eh
Zero-point correction 0.406435 Eh
Thermal correction to Energy 0.431256 Eh
Thermal correction to Enthalpy 0.432201 Eh
Thermal correction to Gibbs Free Energy 0.348685 Eh
Sum of electronic and zero-point Energies -993.099747 Eh
Sum of electronic and thermal Energies -993.074926 Eh
Sum of electronic and thermal Enthalpies -993.073982 Eh
Sum of electronic and thermal Free Energies -993.157497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.4997 0.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9552 -131.7570 -138.0185 -31.2247 -0.0034 -0.0034

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