GENERAL INFO

Title: 000045651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31704
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: -735.643807255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5313 0.4328 -2.5625 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
174.0306 -88.6874 -97.1383 -0.1644 -4.8296 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -735.643746313 Eh
Zero-point correction 0.437462 Eh
Thermal correction to Energy 0.457764 Eh
Thermal correction to Enthalpy 0.458709 Eh
Thermal correction to Gibbs Free Energy 0.388128 Eh
Sum of electronic and zero-point Energies -735.206285 Eh
Sum of electronic and thermal Energies -735.185982 Eh
Sum of electronic and thermal Enthalpies -735.185038 Eh
Sum of electronic and thermal Free Energies -735.255619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3829 0.9460 2.1258 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
173.1809 -89.0836 -96.9787 -0.8947 -2.2109 -1.8236

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