GENERAL INFO

Title: 000081736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52791
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: -738.554739380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6053 0.0003 1.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3370 -119.1901 -112.0618 -0.0007 4.2920 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -738.554740620 Eh
Zero-point correction 0.476329 Eh
Thermal correction to Energy 0.499053 Eh
Thermal correction to Enthalpy 0.499997 Eh
Thermal correction to Gibbs Free Energy 0.421335 Eh
Sum of electronic and zero-point Energies -738.078412 Eh
Sum of electronic and thermal Energies -738.055688 Eh
Sum of electronic and thermal Enthalpies -738.054744 Eh
Sum of electronic and thermal Free Energies -738.133405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6053 0.0000 1.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3605 -119.0566 -112.0382 0.0001 -4.2912 0.0000

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