GENERAL INFO

Title: 000233418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138751
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: -679.690362200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 0.2035 0.0796 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0059 -103.6495 -108.6184 -0.1251 -1.5089 -1.0253

JOB |

Energies

Energy Value Units
SCF Done: -679.690442021 Eh
Zero-point correction 0.390665 Eh
Thermal correction to Energy 0.410344 Eh
Thermal correction to Enthalpy 0.411288 Eh
Thermal correction to Gibbs Free Energy 0.343368 Eh
Sum of electronic and zero-point Energies -679.299777 Eh
Sum of electronic and thermal Energies -679.280098 Eh
Sum of electronic and thermal Enthalpies -679.279154 Eh
Sum of electronic and thermal Free Energies -679.347074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4682 0.3367 -0.0658 0.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4261 -103.4029 -108.4845 1.3277 -1.7603 0.9066

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