GENERAL INFO

Title: 000151516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99356
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: -700.502541034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 -0.3948 0.2747 1.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7881 -109.0747 -110.8134 3.7992 -2.0948 -4.0377

JOB |

Energies

Energy Value Units
SCF Done: -700.502562919 Eh
Zero-point correction 0.470203 Eh
Thermal correction to Energy 0.493502 Eh
Thermal correction to Enthalpy 0.494446 Eh
Thermal correction to Gibbs Free Energy 0.414482 Eh
Sum of electronic and zero-point Energies -700.032360 Eh
Sum of electronic and thermal Energies -700.009061 Eh
Sum of electronic and thermal Enthalpies -700.008117 Eh
Sum of electronic and thermal Free Energies -700.088081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8104 -0.4282 0.2696 1.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7158 -108.8713 -111.1134 4.0889 -2.1170 -3.9291

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