GENERAL INFO

Title: 000002903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2250
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: -369.265290057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 0.0029 1.1621 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7238 -56.4173 -56.6775 0.0189 4.5665 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -369.265281242 Eh
Zero-point correction 0.240456 Eh
Thermal correction to Energy 0.249973 Eh
Thermal correction to Enthalpy 0.250917 Eh
Thermal correction to Gibbs Free Energy 0.206996 Eh
Sum of electronic and zero-point Energies -369.024825 Eh
Sum of electronic and thermal Energies -369.015308 Eh
Sum of electronic and thermal Enthalpies -369.014364 Eh
Sum of electronic and thermal Free Energies -369.058285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5589 0.0008 -1.1735 1.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5308 -56.4174 -56.9094 0.0023 -4.6467 0.0007

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