GENERAL INFO

Title: 000263148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N
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: -679.662623109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4396 0.0063 -0.2699 0.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7693 -106.3277 -105.4087 0.8690 -2.3968 -3.0151

JOB |

Energies

Energy Value Units
SCF Done: -679.662596690 Eh
Zero-point correction 0.392639 Eh
Thermal correction to Energy 0.412341 Eh
Thermal correction to Enthalpy 0.413286 Eh
Thermal correction to Gibbs Free Energy 0.344676 Eh
Sum of electronic and zero-point Energies -679.269958 Eh
Sum of electronic and thermal Energies -679.250255 Eh
Sum of electronic and thermal Enthalpies -679.249311 Eh
Sum of electronic and thermal Free Energies -679.317920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 0.0882 0.2704 0.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4002 -106.0687 -105.9365 -0.8716 -2.6650 2.7266

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