GENERAL INFO

Title: 000234799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31N
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: -682.091635589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1265 -0.7481 0.2355 0.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4209 -111.1747 -107.3319 0.4163 -0.3083 0.5866

JOB |

Energies

Energy Value Units
SCF Done: -682.091686407 Eh
Zero-point correction 0.442035 Eh
Thermal correction to Energy 0.459805 Eh
Thermal correction to Enthalpy 0.460749 Eh
Thermal correction to Gibbs Free Energy 0.396967 Eh
Sum of electronic and zero-point Energies -681.649652 Eh
Sum of electronic and thermal Energies -681.631881 Eh
Sum of electronic and thermal Enthalpies -681.630937 Eh
Sum of electronic and thermal Free Energies -681.694719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 0.7618 -0.1928 0.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4276 -111.2487 -107.2812 -0.4621 0.2880 0.3729

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