GENERAL INFO

Title: 000175408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107137
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: -738.538870798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0207 0.0000 0.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2287 -113.7343 -118.5544 0.0027 2.7617 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -738.538871566 Eh
Zero-point correction 0.477255 Eh
Thermal correction to Energy 0.499816 Eh
Thermal correction to Enthalpy 0.500760 Eh
Thermal correction to Gibbs Free Energy 0.422994 Eh
Sum of electronic and zero-point Energies -738.061617 Eh
Sum of electronic and thermal Energies -738.039056 Eh
Sum of electronic and thermal Enthalpies -738.038111 Eh
Sum of electronic and thermal Free Energies -738.115877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0207 0.0000 0.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2267 -113.7323 -118.5564 -0.0003 -2.7601 -0.0004

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