GENERAL INFO

Title: 000210925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N8O
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: -1216.77550965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7982 -1.0033 3.9819 5.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0976 -157.1519 -152.5395 -3.5315 -16.5763 6.8265

JOB |

Energies

Energy Value Units
SCF Done: -1216.77553227 Eh
Zero-point correction 0.506379 Eh
Thermal correction to Energy 0.533938 Eh
Thermal correction to Enthalpy 0.534883 Eh
Thermal correction to Gibbs Free Energy 0.444713 Eh
Sum of electronic and zero-point Energies -1216.269154 Eh
Sum of electronic and thermal Energies -1216.241594 Eh
Sum of electronic and thermal Enthalpies -1216.240650 Eh
Sum of electronic and thermal Free Energies -1216.330819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6498 3.2256 2.7515 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8247 -150.9992 -162.6713 -15.1306 -7.8563 -1.1221

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