GENERAL INFO

Title: 000233422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31N
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: -720.098886059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0514 -0.5149 0.5547 0.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9658 -111.6321 -114.9347 0.7997 -1.6972 0.6621

JOB |

Energies

Energy Value Units
SCF Done: -720.098868391 Eh
Zero-point correction 0.440036 Eh
Thermal correction to Energy 0.462614 Eh
Thermal correction to Enthalpy 0.463559 Eh
Thermal correction to Gibbs Free Energy 0.388176 Eh
Sum of electronic and zero-point Energies -719.658833 Eh
Sum of electronic and thermal Energies -719.636254 Eh
Sum of electronic and thermal Enthalpies -719.635310 Eh
Sum of electronic and thermal Free Energies -719.710693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 0.5253 -0.5456 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7794 -111.6374 -115.2072 -0.7981 1.4598 0.7561

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