GENERAL INFO

Title: 000256479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29N
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: -566.703473617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1865 0.4006 0.5864 0.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6588 -91.8846 -94.7857 -1.0478 -2.1046 -0.7233

JOB |

Energies

Energy Value Units
SCF Done: -566.703501408 Eh
Zero-point correction 0.396038 Eh
Thermal correction to Energy 0.415422 Eh
Thermal correction to Enthalpy 0.416366 Eh
Thermal correction to Gibbs Free Energy 0.347672 Eh
Sum of electronic and zero-point Energies -566.307463 Eh
Sum of electronic and thermal Energies -566.288079 Eh
Sum of electronic and thermal Enthalpies -566.287135 Eh
Sum of electronic and thermal Free Energies -566.355829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -0.3777 0.5992 0.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6239 -91.8788 -94.8494 -0.9596 2.1309 0.6751

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