GENERAL INFO

Title: 000052625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33860
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.003748832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0120 -1.6096 -0.4290 9.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7320 -81.5008 -91.7439 9.8046 3.8943 1.3352

JOB |

Energies

Energy Value Units
SCF Done: -738.003763483 Eh
Zero-point correction 0.486535 Eh
Thermal correction to Energy 0.506663 Eh
Thermal correction to Enthalpy 0.507607 Eh
Thermal correction to Gibbs Free Energy 0.438460 Eh
Sum of electronic and zero-point Energies -737.517228 Eh
Sum of electronic and thermal Energies -737.497101 Eh
Sum of electronic and thermal Enthalpies -737.496157 Eh
Sum of electronic and thermal Free Energies -737.565304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2195 -1.8745 -0.3141 8.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9212 -81.7966 -91.5940 8.7989 4.9024 1.6021

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