GENERAL INFO

Title: 000047679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -734.968803111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 2.3394 -1.0522 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5997 -108.2127 -114.2865 4.2485 -0.2809 0.1846

JOB |

Energies

Energy Value Units
SCF Done: -734.968797653 Eh
Zero-point correction 0.410711 Eh
Thermal correction to Energy 0.431153 Eh
Thermal correction to Enthalpy 0.432097 Eh
Thermal correction to Gibbs Free Energy 0.358990 Eh
Sum of electronic and zero-point Energies -734.558086 Eh
Sum of electronic and thermal Energies -734.537644 Eh
Sum of electronic and thermal Enthalpies -734.536700 Eh
Sum of electronic and thermal Free Energies -734.609807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -2.4309 -0.8530 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2985 -108.9375 -114.2122 4.3336 0.1472 -0.6856

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