GENERAL INFO

Title: 000212391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31N3O2
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: -903.680035255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7370 -1.8531 -0.2834 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8629 -125.2033 -126.4561 -10.5837 3.4046 -0.5687

JOB |

Energies

Energy Value Units
SCF Done: -903.679867118 Eh
Zero-point correction 0.451256 Eh
Thermal correction to Energy 0.475383 Eh
Thermal correction to Enthalpy 0.476327 Eh
Thermal correction to Gibbs Free Energy 0.391641 Eh
Sum of electronic and zero-point Energies -903.228611 Eh
Sum of electronic and thermal Energies -903.204485 Eh
Sum of electronic and thermal Enthalpies -903.203540 Eh
Sum of electronic and thermal Free Energies -903.288226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6986 -1.7776 0.6977 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5099 -125.9246 -126.6708 11.1382 0.8750 0.3531

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