GENERAL INFO

Title: 000254522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2
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: -698.083229618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2027 1.3586 2.8789 4.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5512 -114.9272 -112.6548 14.0947 12.0681 -7.5766

JOB |

Energies

Energy Value Units
SCF Done: -698.083203117 Eh
Zero-point correction 0.423363 Eh
Thermal correction to Energy 0.445729 Eh
Thermal correction to Enthalpy 0.446673 Eh
Thermal correction to Gibbs Free Energy 0.367157 Eh
Sum of electronic and zero-point Energies -697.659840 Eh
Sum of electronic and thermal Energies -697.637474 Eh
Sum of electronic and thermal Enthalpies -697.636530 Eh
Sum of electronic and thermal Free Energies -697.716046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1452 -0.4648 -3.2067 4.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9535 -106.1624 -115.1746 1.0709 16.6242 -0.6236

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