GENERAL INFO

Title: 000276275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N
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: -369.261212182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4145 -1.0184 -0.2093 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6046 -60.1186 -57.0977 2.0346 0.5287 -1.6331

JOB |

Energies

Energy Value Units
SCF Done: -369.261212327 Eh
Zero-point correction 0.239415 Eh
Thermal correction to Energy 0.249268 Eh
Thermal correction to Enthalpy 0.250212 Eh
Thermal correction to Gibbs Free Energy 0.205161 Eh
Sum of electronic and zero-point Energies -369.021797 Eh
Sum of electronic and thermal Energies -369.011945 Eh
Sum of electronic and thermal Enthalpies -369.011000 Eh
Sum of electronic and thermal Free Energies -369.056051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 1.0287 0.2052 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4970 -60.2865 -57.0899 -1.9814 -0.4791 -1.6302

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