GENERAL INFO

Title: 000119335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 6 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: -1066.89753206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3045 2.3626 -7.7763 8.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0021 -149.2946 -150.1504 -2.2072 -7.2796 -9.6985

JOB |

Energies

Energy Value Units
SCF Done: -1066.89749094 Eh
Zero-point correction 0.443400 Eh
Thermal correction to Energy 0.467809 Eh
Thermal correction to Enthalpy 0.468753 Eh
Thermal correction to Gibbs Free Energy 0.385480 Eh
Sum of electronic and zero-point Energies -1066.454091 Eh
Sum of electronic and thermal Energies -1066.429682 Eh
Sum of electronic and thermal Enthalpies -1066.428738 Eh
Sum of electronic and thermal Free Energies -1066.512011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 7.6112 2.8539 8.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7687 -151.5856 -150.7046 4.7143 0.7564 6.7064

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