GENERAL INFO

Title: 000246808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2O2
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: -810.366733496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 0.6164 -2.0098 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8479 -106.8189 -115.7634 4.1206 2.9524 -4.0881

JOB |

Energies

Energy Value Units
SCF Done: -810.366652251 Eh
Zero-point correction 0.426749 Eh
Thermal correction to Energy 0.450438 Eh
Thermal correction to Enthalpy 0.451382 Eh
Thermal correction to Gibbs Free Energy 0.369695 Eh
Sum of electronic and zero-point Energies -809.939903 Eh
Sum of electronic and thermal Energies -809.916214 Eh
Sum of electronic and thermal Enthalpies -809.915270 Eh
Sum of electronic and thermal Free Energies -809.996957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 0.9215 -1.8716 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2301 -105.3588 -116.0514 3.6698 4.2211 -2.4930

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