GENERAL INFO

Title: 000043884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29161
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: -1072.66215770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5923 3.5259 -0.4057 16.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9280 103.6564 -122.3382 30.3031 -13.3247 15.5723

JOB |

Energies

Energy Value Units
SCF Done: -1072.66209706 Eh
Zero-point correction 0.491836 Eh
Thermal correction to Energy 0.518452 Eh
Thermal correction to Enthalpy 0.519396 Eh
Thermal correction to Gibbs Free Energy 0.433286 Eh
Sum of electronic and zero-point Energies -1072.170261 Eh
Sum of electronic and thermal Energies -1072.143645 Eh
Sum of electronic and thermal Enthalpies -1072.142701 Eh
Sum of electronic and thermal Free Energies -1072.228811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0597 -11.1015 1.6504 13.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
109.9142 -72.8227 -128.3685 8.7823 -0.9590 1.3672

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