GENERAL INFO

Title: 000106705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 31 N 3 O 1
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: -752.364157762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 0.5356 1.6443 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4603 -114.2129 -102.2421 -1.1623 -1.0411 -2.2302

JOB |

Energies

Energy Value Units
SCF Done: -752.364129465 Eh
Zero-point correction 0.431818 Eh
Thermal correction to Energy 0.453706 Eh
Thermal correction to Enthalpy 0.454650 Eh
Thermal correction to Gibbs Free Energy 0.379298 Eh
Sum of electronic and zero-point Energies -751.932311 Eh
Sum of electronic and thermal Energies -751.910423 Eh
Sum of electronic and thermal Enthalpies -751.909479 Eh
Sum of electronic and thermal Free Energies -751.984832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8525 0.0604 -1.6119 1.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6223 -114.1849 -102.2872 -1.1701 -1.5709 1.4591

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