GENERAL INFO

Title: 000043886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1072.67190295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 -7.2085 -0.0093 7.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
330.0640 -129.3719 -115.3310 -0.0050 -26.5829 -0.0723

JOB |

Energies

Energy Value Units
SCF Done: -1072.67190008 Eh
Zero-point correction 0.491931 Eh
Thermal correction to Energy 0.518791 Eh
Thermal correction to Enthalpy 0.519735 Eh
Thermal correction to Gibbs Free Energy 0.432955 Eh
Sum of electronic and zero-point Energies -1072.179969 Eh
Sum of electronic and thermal Energies -1072.153109 Eh
Sum of electronic and thermal Enthalpies -1072.152165 Eh
Sum of electronic and thermal Free Energies -1072.238945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0093 4.6592 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
331.1643 -116.4287 -132.5214 -14.7095 -0.0632 -0.0069

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