GENERAL INFO

Title: 000211590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N4O2
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: -1073.12287498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -2.1231 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5204 -161.7687 -148.3394 1.6870 -0.0007 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1073.12287267 Eh
Zero-point correction 0.483606 Eh
Thermal correction to Energy 0.511565 Eh
Thermal correction to Enthalpy 0.512509 Eh
Thermal correction to Gibbs Free Energy 0.420514 Eh
Sum of electronic and zero-point Energies -1072.639266 Eh
Sum of electronic and thermal Energies -1072.611308 Eh
Sum of electronic and thermal Enthalpies -1072.610364 Eh
Sum of electronic and thermal Free Energies -1072.702358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 2.1231 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5739 -161.7159 -147.8061 -2.3312 0.0006 -0.0019

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