GENERAL INFO

Title: 000234360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N
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: -564.252997491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9748 -0.0285 0.6642 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2110 -88.0845 -88.8751 2.0890 -0.9285 0.6017

JOB |

Energies

Energy Value Units
SCF Done: -564.252923019 Eh
Zero-point correction 0.350150 Eh
Thermal correction to Energy 0.367978 Eh
Thermal correction to Enthalpy 0.368922 Eh
Thermal correction to Gibbs Free Energy 0.304014 Eh
Sum of electronic and zero-point Energies -563.902773 Eh
Sum of electronic and thermal Energies -563.884945 Eh
Sum of electronic and thermal Enthalpies -563.884001 Eh
Sum of electronic and thermal Free Energies -563.948909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9558 0.0658 0.6886 1.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9611 -88.3245 -89.0761 1.9881 1.0367 -0.7179

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