GENERAL INFO

Title: 000009022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -370.838454687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6316 0.2252 -0.0327 7.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9954 -51.8156 -51.1625 0.2123 -0.0872 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -370.838467896 Eh
Zero-point correction 0.272122 Eh
Thermal correction to Energy 0.284649 Eh
Thermal correction to Enthalpy 0.285593 Eh
Thermal correction to Gibbs Free Energy 0.233609 Eh
Sum of electronic and zero-point Energies -370.566346 Eh
Sum of electronic and thermal Energies -370.553819 Eh
Sum of electronic and thermal Enthalpies -370.552875 Eh
Sum of electronic and thermal Free Energies -370.604858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5715 0.0536 0.0020 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1977 -51.8141 -51.1617 -0.5072 -0.0190 0.0088

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