GENERAL INFO

Title: 000212431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N3O2
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: -864.443762825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5063 -2.7962 0.4137 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7743 -118.9627 -116.9330 -7.5068 -0.9411 -1.9191

JOB |

Energies

Energy Value Units
SCF Done: -864.443742587 Eh
Zero-point correction 0.423192 Eh
Thermal correction to Energy 0.445997 Eh
Thermal correction to Enthalpy 0.446941 Eh
Thermal correction to Gibbs Free Energy 0.367943 Eh
Sum of electronic and zero-point Energies -864.020550 Eh
Sum of electronic and thermal Energies -863.997746 Eh
Sum of electronic and thermal Enthalpies -863.996801 Eh
Sum of electronic and thermal Free Energies -864.075799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 -2.8018 0.6041 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7193 -120.0232 -116.7720 -8.0321 -0.2295 -1.4056

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