GENERAL INFO

Title: 000093190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -370.461713799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.3784 0.9853 1.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5511 -60.3913 -59.0642 -1.7830 -3.9387 -2.0687

JOB |

Energies

Energy Value Units
SCF Done: -370.461688848 Eh
Zero-point correction 0.257872 Eh
Thermal correction to Energy 0.270552 Eh
Thermal correction to Enthalpy 0.271496 Eh
Thermal correction to Gibbs Free Energy 0.218128 Eh
Sum of electronic and zero-point Energies -370.203817 Eh
Sum of electronic and thermal Energies -370.191137 Eh
Sum of electronic and thermal Enthalpies -370.190192 Eh
Sum of electronic and thermal Free Energies -370.243561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 -0.3344 1.0012 1.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4967 -60.2348 -59.3223 -1.5934 4.0063 2.1730

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