GENERAL INFO

Title: 000247531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O2
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: -823.978935499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0721 0.9757 2.6280 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8994 -120.8688 -106.9934 19.9538 7.4487 7.2257

JOB |

Energies

Energy Value Units
SCF Done: -823.978725078 Eh
Zero-point correction 0.377235 Eh
Thermal correction to Energy 0.394611 Eh
Thermal correction to Enthalpy 0.395555 Eh
Thermal correction to Gibbs Free Energy 0.330463 Eh
Sum of electronic and zero-point Energies -823.601490 Eh
Sum of electronic and thermal Energies -823.584114 Eh
Sum of electronic and thermal Enthalpies -823.583170 Eh
Sum of electronic and thermal Free Energies -823.648262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8996 -1.3022 2.6819 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1829 -122.0751 -108.5735 21.1178 -7.3939 -6.8393

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