GENERAL INFO

Title: 000110733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.281848371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -0.8161 -0.3856 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9122 -61.8714 -56.0704 -0.2141 0.8777 -0.7832

JOB |

Energies

Energy Value Units
SCF Done: -369.281836312 Eh
Zero-point correction 0.238623 Eh
Thermal correction to Energy 0.248651 Eh
Thermal correction to Enthalpy 0.249595 Eh
Thermal correction to Gibbs Free Energy 0.204155 Eh
Sum of electronic and zero-point Energies -369.043213 Eh
Sum of electronic and thermal Energies -369.033185 Eh
Sum of electronic and thermal Enthalpies -369.032241 Eh
Sum of electronic and thermal Free Energies -369.077681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9978 0.7978 0.3850 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9874 -61.8649 -56.1345 0.3905 -0.7974 -0.9032

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