GENERAL INFO

Title: 000255911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N4O3
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: -1032.83097568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0656 -0.0338 -2.9112 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1448 -141.8313 -136.0099 0.1846 0.2830 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1032.83112633 Eh
Zero-point correction 0.453773 Eh
Thermal correction to Energy 0.476694 Eh
Thermal correction to Enthalpy 0.477638 Eh
Thermal correction to Gibbs Free Energy 0.400996 Eh
Sum of electronic and zero-point Energies -1032.377353 Eh
Sum of electronic and thermal Energies -1032.354432 Eh
Sum of electronic and thermal Enthalpies -1032.353488 Eh
Sum of electronic and thermal Free Energies -1032.430131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 -0.0201 -2.9114 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8517 -142.1236 -136.3426 0.1978 -0.2199 0.1653

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