GENERAL INFO

Title: 000046089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -735.634117474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6546 1.0137 0.4424 1.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
80.6170 -90.2398 -91.2918 5.9271 -1.7008 -3.9526

JOB |

Energies

Energy Value Units
SCF Done: -735.634101074 Eh
Zero-point correction 0.437375 Eh
Thermal correction to Energy 0.458464 Eh
Thermal correction to Enthalpy 0.459409 Eh
Thermal correction to Gibbs Free Energy 0.385472 Eh
Sum of electronic and zero-point Energies -735.196726 Eh
Sum of electronic and thermal Energies -735.175637 Eh
Sum of electronic and thermal Enthalpies -735.174693 Eh
Sum of electronic and thermal Free Energies -735.248630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 0.8217 -0.1925 1.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
80.4136 -91.1846 -90.3871 -6.3351 0.1808 3.8990

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