GENERAL INFO

Title: 000030719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -737.365236196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 -2.2353 -2.2077 3.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7373 -115.8595 -115.3070 17.0404 14.2590 -0.9995

JOB |

Energies

Energy Value Units
SCF Done: -737.365155369 Eh
Zero-point correction 0.453515 Eh
Thermal correction to Energy 0.475796 Eh
Thermal correction to Enthalpy 0.476740 Eh
Thermal correction to Gibbs Free Energy 0.397367 Eh
Sum of electronic and zero-point Energies -736.911640 Eh
Sum of electronic and thermal Energies -736.889360 Eh
Sum of electronic and thermal Enthalpies -736.888415 Eh
Sum of electronic and thermal Free Energies -736.967789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0229 2.6232 -1.7274 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1528 -116.1784 -115.0040 19.9836 -10.9896 0.8478

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