GENERAL INFO

Title: 000077557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -738.559086962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2148 0.0006 1.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5168 -119.5700 -113.0649 -0.0013 2.9120 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -738.559082908 Eh
Zero-point correction 0.474955 Eh
Thermal correction to Energy 0.497533 Eh
Thermal correction to Enthalpy 0.498477 Eh
Thermal correction to Gibbs Free Energy 0.422815 Eh
Sum of electronic and zero-point Energies -738.084127 Eh
Sum of electronic and thermal Energies -738.061550 Eh
Sum of electronic and thermal Enthalpies -738.060606 Eh
Sum of electronic and thermal Free Energies -738.136268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2148 -0.0001 1.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4935 -119.6083 -113.0883 0.0001 2.8977 0.0006

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