GENERAL INFO

Title: 000116852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -956.655511001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9963 2.4106 -2.2155 4.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2687 -125.3189 -129.2266 45.7227 13.0054 1.6796

JOB |

Energies

Energy Value Units
SCF Done: -956.655563275 Eh
Zero-point correction 0.428462 Eh
Thermal correction to Energy 0.450989 Eh
Thermal correction to Enthalpy 0.451934 Eh
Thermal correction to Gibbs Free Energy 0.372246 Eh
Sum of electronic and zero-point Energies -956.227101 Eh
Sum of electronic and thermal Energies -956.204574 Eh
Sum of electronic and thermal Enthalpies -956.203630 Eh
Sum of electronic and thermal Free Energies -956.283318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0071 -2.1885 2.4217 4.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4893 -126.0594 -129.5952 -46.8939 -9.3399 1.1816

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