GENERAL INFO

Title: 000173407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 4 O 1
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: -997.998347046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9815 -2.6719 -2.4946 4.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0973 -132.3855 -145.6797 0.5894 -5.3466 -6.1111

JOB |

Energies

Energy Value Units
SCF Done: -997.998252348 Eh
Zero-point correction 0.477162 Eh
Thermal correction to Energy 0.503729 Eh
Thermal correction to Enthalpy 0.504673 Eh
Thermal correction to Gibbs Free Energy 0.419062 Eh
Sum of electronic and zero-point Energies -997.521090 Eh
Sum of electronic and thermal Energies -997.494523 Eh
Sum of electronic and thermal Enthalpies -997.493579 Eh
Sum of electronic and thermal Free Energies -997.579191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2070 2.7114 2.2508 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6264 -133.4378 -145.2313 -0.7067 4.5502 -7.2314

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