GENERAL INFO

Title: 000041707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27225
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: -370.472320803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2578 1.1800 -0.4320 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8171 -61.0239 -60.6282 -1.9615 0.1917 2.4689

JOB |

Energies

Energy Value Units
SCF Done: -370.472331222 Eh
Zero-point correction 0.257468 Eh
Thermal correction to Energy 0.269870 Eh
Thermal correction to Enthalpy 0.270814 Eh
Thermal correction to Gibbs Free Energy 0.220165 Eh
Sum of electronic and zero-point Energies -370.214863 Eh
Sum of electronic and thermal Energies -370.202461 Eh
Sum of electronic and thermal Enthalpies -370.201517 Eh
Sum of electronic and thermal Free Energies -370.252166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 -1.1223 -0.4274 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2492 -61.6359 -60.6143 -1.3255 0.2316 -2.4789

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