GENERAL INFO

Title: 000233410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N
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: -565.514326559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 0.4440 -0.3305 0.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6843 -92.7740 -91.0718 -0.5930 1.0047 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -565.514316780 Eh
Zero-point correction 0.375029 Eh
Thermal correction to Energy 0.392398 Eh
Thermal correction to Enthalpy 0.393342 Eh
Thermal correction to Gibbs Free Energy 0.331892 Eh
Sum of electronic and zero-point Energies -565.139288 Eh
Sum of electronic and thermal Energies -565.121919 Eh
Sum of electronic and thermal Enthalpies -565.120975 Eh
Sum of electronic and thermal Free Energies -565.182425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 -0.3759 -0.4553 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9092 -92.5438 -91.0972 -0.4462 -1.3100 -0.7317

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