GENERAL INFO

Title: 000116979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.36755079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 -0.1857 -1.1779 1.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1927 -158.7926 -145.2216 -11.4067 -2.9711 -2.4388

JOB |

Energies

Energy Value Units
SCF Done: -1074.36754427 Eh
Zero-point correction 0.505585 Eh
Thermal correction to Energy 0.533312 Eh
Thermal correction to Enthalpy 0.534256 Eh
Thermal correction to Gibbs Free Energy 0.447032 Eh
Sum of electronic and zero-point Energies -1073.861960 Eh
Sum of electronic and thermal Energies -1073.834233 Eh
Sum of electronic and thermal Enthalpies -1073.833288 Eh
Sum of electronic and thermal Free Energies -1073.920512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0119 0.1512 1.1698 1.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7061 -159.1525 -145.3496 10.8839 2.9578 -2.7814

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