GENERAL INFO

Title: 000010859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -721.331430150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -0.0852 -0.7901 0.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5009 -114.3594 -116.3679 0.2358 -0.3352 1.1662

JOB |

Energies

Energy Value Units
SCF Done: -721.331401249 Eh
Zero-point correction 0.470318 Eh
Thermal correction to Energy 0.490223 Eh
Thermal correction to Enthalpy 0.491167 Eh
Thermal correction to Gibbs Free Energy 0.419605 Eh
Sum of electronic and zero-point Energies -720.861083 Eh
Sum of electronic and thermal Energies -720.841178 Eh
Sum of electronic and thermal Enthalpies -720.840234 Eh
Sum of electronic and thermal Free Energies -720.911797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 0.0837 0.7905 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4941 -114.3675 -116.3819 -0.2307 0.3145 1.1676

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