GENERAL INFO

Title: 000216933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N
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: -602.391820650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 1.1026 -0.4353 1.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9199 -96.2465 -92.0919 8.0532 -1.5191 -0.3788

JOB |

Energies

Energy Value Units
SCF Done: -602.391825525 Eh
Zero-point correction 0.366092 Eh
Thermal correction to Energy 0.380409 Eh
Thermal correction to Enthalpy 0.381353 Eh
Thermal correction to Gibbs Free Energy 0.324886 Eh
Sum of electronic and zero-point Energies -602.025734 Eh
Sum of electronic and thermal Energies -602.011416 Eh
Sum of electronic and thermal Enthalpies -602.010472 Eh
Sum of electronic and thermal Free Energies -602.066939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 1.1053 -0.4360 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7921 -96.3281 -92.1255 8.0135 -1.5302 -0.3082

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