GENERAL INFO

Title: 000247527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O2
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: -995.829201075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4735 -4.3997 -0.0981 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1285 -127.9813 -134.5935 6.7359 4.7349 0.4279

JOB |

Energies

Energy Value Units
SCF Done: -995.829143720 Eh
Zero-point correction 0.452964 Eh
Thermal correction to Energy 0.476789 Eh
Thermal correction to Enthalpy 0.477733 Eh
Thermal correction to Gibbs Free Energy 0.398696 Eh
Sum of electronic and zero-point Energies -995.376180 Eh
Sum of electronic and thermal Energies -995.352354 Eh
Sum of electronic and thermal Enthalpies -995.351410 Eh
Sum of electronic and thermal Free Energies -995.430447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4738 4.4002 0.0706 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2805 -128.0951 -134.4732 6.8767 -2.8931 -0.2536

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