GENERAL INFO

Title: 000232297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N5O
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: -934.350786143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9483 3.8001 -5.6045 13.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3632 -112.2903 -131.5344 -19.2540 23.5718 -1.0166

JOB |

Energies

Energy Value Units
SCF Done: -934.350820428 Eh
Zero-point correction 0.390529 Eh
Thermal correction to Energy 0.413843 Eh
Thermal correction to Enthalpy 0.414788 Eh
Thermal correction to Gibbs Free Energy 0.333668 Eh
Sum of electronic and zero-point Energies -933.960292 Eh
Sum of electronic and thermal Energies -933.936977 Eh
Sum of electronic and thermal Enthalpies -933.936033 Eh
Sum of electronic and thermal Free Energies -934.017152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9546 2.8953 -6.1091 13.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0008 -113.0018 -131.1386 -16.5820 28.5799 -3.5630

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