GENERAL INFO

Title: 000107328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85156
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: -369.268470969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0359 -0.7604 0.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1941 -56.7802 -59.5102 0.0001 0.0000 0.5772

JOB |

Energies

Energy Value Units
SCF Done: -369.268471225 Eh
Zero-point correction 0.237672 Eh
Thermal correction to Energy 0.247651 Eh
Thermal correction to Enthalpy 0.248595 Eh
Thermal correction to Gibbs Free Energy 0.203581 Eh
Sum of electronic and zero-point Energies -369.030799 Eh
Sum of electronic and thermal Energies -369.020820 Eh
Sum of electronic and thermal Enthalpies -369.019876 Eh
Sum of electronic and thermal Free Energies -369.064891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0367 0.7603 0.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1941 -56.7791 -59.5211 -0.0001 0.0000 -0.5562

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