GENERAL INFO

Title: 000025710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.433423589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 4.0622 -0.0039 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
104.0568 -86.4196 -100.3517 -0.2489 4.7086 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -740.433385681 Eh
Zero-point correction 0.526452 Eh
Thermal correction to Energy 0.551050 Eh
Thermal correction to Enthalpy 0.551995 Eh
Thermal correction to Gibbs Free Energy 0.470548 Eh
Sum of electronic and zero-point Energies -739.906934 Eh
Sum of electronic and thermal Energies -739.882335 Eh
Sum of electronic and thermal Enthalpies -739.881391 Eh
Sum of electronic and thermal Free Energies -739.962838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.2484 0.0005 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
103.8240 -86.2587 -100.1168 -0.0015 -8.3796 -0.0018

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