GENERAL INFO

Title: 000095247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -771.824134021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2981 -0.0182 0.3908 0.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1782 -114.5021 -111.7327 1.6276 1.1278 -0.7381

JOB |

Energies

Energy Value Units
SCF Done: -771.824153949 Eh
Zero-point correction 0.398753 Eh
Thermal correction to Energy 0.416122 Eh
Thermal correction to Enthalpy 0.417067 Eh
Thermal correction to Gibbs Free Energy 0.353705 Eh
Sum of electronic and zero-point Energies -771.425401 Eh
Sum of electronic and thermal Energies -771.408031 Eh
Sum of electronic and thermal Enthalpies -771.407087 Eh
Sum of electronic and thermal Free Energies -771.470449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 -0.0041 -0.3925 0.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2602 -114.4273 -111.6983 -1.6732 1.1290 0.6330

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