GENERAL INFO

Title: 000214869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.171407451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3484 0.1750 -0.6829 0.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7378 -93.8437 -91.2885 0.0223 -1.8685 -1.8226

JOB |

Energies

Energy Value Units
SCF Done: -601.171390712 Eh
Zero-point correction 0.336647 Eh
Thermal correction to Energy 0.353538 Eh
Thermal correction to Enthalpy 0.354482 Eh
Thermal correction to Gibbs Free Energy 0.290637 Eh
Sum of electronic and zero-point Energies -600.834743 Eh
Sum of electronic and thermal Energies -600.817853 Eh
Sum of electronic and thermal Enthalpies -600.816908 Eh
Sum of electronic and thermal Free Energies -600.880754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 0.2117 0.7034 0.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1956 -93.7673 -91.1009 -0.0585 -1.6861 1.9407

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