GENERAL INFO

Title: 000012133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -645.211609830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -0.0001 -0.6013 0.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3122 -105.2484 -106.2255 -0.0532 0.0341 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -645.211530460 Eh
Zero-point correction 0.451895 Eh
Thermal correction to Energy 0.474482 Eh
Thermal correction to Enthalpy 0.475426 Eh
Thermal correction to Gibbs Free Energy 0.394471 Eh
Sum of electronic and zero-point Energies -644.759635 Eh
Sum of electronic and thermal Energies -644.737049 Eh
Sum of electronic and thermal Enthalpies -644.736104 Eh
Sum of electronic and thermal Free Energies -644.817060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0006 0.6020 0.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3327 -105.2297 -106.2809 0.0359 -0.0371 -0.0124

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