GENERAL INFO

Title: 000058763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38163
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: -740.417568146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0112 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
90.8771 -94.6283 -98.4047 13.4192 0.7372 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -740.417564479 Eh
Zero-point correction 0.525580 Eh
Thermal correction to Energy 0.549248 Eh
Thermal correction to Enthalpy 0.550192 Eh
Thermal correction to Gibbs Free Energy 0.474326 Eh
Sum of electronic and zero-point Energies -739.891985 Eh
Sum of electronic and thermal Energies -739.868317 Eh
Sum of electronic and thermal Enthalpies -739.867373 Eh
Sum of electronic and thermal Free Energies -739.943239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 0.0046 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
91.1641 -94.9184 -98.3979 11.3084 0.3564 0.1821

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