GENERAL INFO

Title: 000237835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31N
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: -643.987186700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4485 -0.0139 0.3513 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0204 -101.1375 -105.5617 0.3511 0.2007 0.7279

JOB |

Energies

Energy Value Units
SCF Done: -643.987104495 Eh
Zero-point correction 0.429047 Eh
Thermal correction to Energy 0.450738 Eh
Thermal correction to Enthalpy 0.451682 Eh
Thermal correction to Gibbs Free Energy 0.373150 Eh
Sum of electronic and zero-point Energies -643.558058 Eh
Sum of electronic and thermal Energies -643.536367 Eh
Sum of electronic and thermal Enthalpies -643.535422 Eh
Sum of electronic and thermal Free Energies -643.613955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4550 -0.1180 0.3000 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3936 -101.5593 -105.1196 0.3026 -0.0754 1.5091

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