GENERAL INFO

Title: 000256502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N
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: -605.952076166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1799 -0.6748 -0.3288 0.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6712 -101.2099 -100.0446 -1.7285 -0.7311 -1.7409

JOB |

Energies

Energy Value Units
SCF Done: -605.952039735 Eh
Zero-point correction 0.423905 Eh
Thermal correction to Energy 0.444794 Eh
Thermal correction to Enthalpy 0.445738 Eh
Thermal correction to Gibbs Free Energy 0.371435 Eh
Sum of electronic and zero-point Energies -605.528134 Eh
Sum of electronic and thermal Energies -605.507246 Eh
Sum of electronic and thermal Enthalpies -605.506302 Eh
Sum of electronic and thermal Free Energies -605.580605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 -0.6890 -0.3210 0.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9490 -100.9912 -100.0113 -2.0498 -0.8353 -1.6814

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