GENERAL INFO

Title: 000287918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184564
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: -369.258638946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 0.0163 0.8324 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9580 -57.2422 -60.5341 0.0321 1.4955 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -369.258639207 Eh
Zero-point correction 0.236486 Eh
Thermal correction to Energy 0.247105 Eh
Thermal correction to Enthalpy 0.248049 Eh
Thermal correction to Gibbs Free Energy 0.199995 Eh
Sum of electronic and zero-point Energies -369.022153 Eh
Sum of electronic and thermal Energies -369.011534 Eh
Sum of electronic and thermal Enthalpies -369.010590 Eh
Sum of electronic and thermal Free Energies -369.058644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 0.0027 0.8306 0.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9526 -57.2413 -60.5228 0.0089 1.4809 0.0020

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