GENERAL INFO

Title: 000211628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -644.417699599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6577 0.5585 0.1591 10.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6155 -90.5246 -94.6248 0.2729 -0.6661 1.3696

JOB |

Energies

Energy Value Units
SCF Done: -644.417486808 Eh
Zero-point correction 0.448475 Eh
Thermal correction to Energy 0.467381 Eh
Thermal correction to Enthalpy 0.468325 Eh
Thermal correction to Gibbs Free Energy 0.399705 Eh
Sum of electronic and zero-point Energies -643.969012 Eh
Sum of electronic and thermal Energies -643.950106 Eh
Sum of electronic and thermal Enthalpies -643.949162 Eh
Sum of electronic and thermal Free Energies -644.017782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9453 0.4484 0.0761 10.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3322 -90.2342 -94.9356 -0.5211 -0.1799 -0.7297

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