GENERAL INFO

Title: 000138702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1
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: -679.694787655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 2.5467 -0.0034 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6578 -107.4381 -110.2399 0.0327 3.3912 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -679.694779805 Eh
Zero-point correction 0.393650 Eh
Thermal correction to Energy 0.413475 Eh
Thermal correction to Enthalpy 0.414419 Eh
Thermal correction to Gibbs Free Energy 0.342245 Eh
Sum of electronic and zero-point Energies -679.301130 Eh
Sum of electronic and thermal Energies -679.281305 Eh
Sum of electronic and thermal Enthalpies -679.280361 Eh
Sum of electronic and thermal Free Energies -679.352534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -2.5467 -0.0001 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6071 -108.2155 -110.2908 -0.0043 -3.3261 -0.0016

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