GENERAL INFO

Title: 000064330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -774.218662734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 0.0340 -0.0935 0.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9685 -115.4372 -121.0056 0.0726 2.2807 -0.1993

JOB |

Energies

Energy Value Units
SCF Done: -774.218688442 Eh
Zero-point correction 0.445177 Eh
Thermal correction to Energy 0.462710 Eh
Thermal correction to Enthalpy 0.463654 Eh
Thermal correction to Gibbs Free Energy 0.400388 Eh
Sum of electronic and zero-point Energies -773.773511 Eh
Sum of electronic and thermal Energies -773.755979 Eh
Sum of electronic and thermal Enthalpies -773.755035 Eh
Sum of electronic and thermal Free Energies -773.818300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3078 0.0387 -0.0946 0.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8708 -115.4304 -121.0497 -0.0306 2.2075 0.0678

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