GENERAL INFO

Title: 000198097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 N 2
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: -700.497621415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 0.2153 0.1328 0.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7228 -115.2620 -108.4556 5.1621 3.2139 -2.4511

JOB |

Energies

Energy Value Units
SCF Done: -700.497636251 Eh
Zero-point correction 0.469678 Eh
Thermal correction to Energy 0.493337 Eh
Thermal correction to Enthalpy 0.494281 Eh
Thermal correction to Gibbs Free Energy 0.413166 Eh
Sum of electronic and zero-point Energies -700.027958 Eh
Sum of electronic and thermal Energies -700.004299 Eh
Sum of electronic and thermal Enthalpies -700.003355 Eh
Sum of electronic and thermal Free Energies -700.084470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 0.2128 0.1376 0.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8027 -115.1298 -108.4972 5.1401 3.3311 -2.5280

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