GENERAL INFO

Title: 000117276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89632
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: -369.272148715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 -0.8286 -0.5309 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2276 -60.3282 -55.7995 1.3436 1.4486 -0.2761

JOB |

Energies

Energy Value Units
SCF Done: -369.272123967 Eh
Zero-point correction 0.238805 Eh
Thermal correction to Energy 0.248827 Eh
Thermal correction to Enthalpy 0.249772 Eh
Thermal correction to Gibbs Free Energy 0.203722 Eh
Sum of electronic and zero-point Energies -369.033319 Eh
Sum of electronic and thermal Energies -369.023297 Eh
Sum of electronic and thermal Enthalpies -369.022352 Eh
Sum of electronic and thermal Free Energies -369.068402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3645 -0.8303 -0.5226 1.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2359 -60.3747 -55.8087 1.2733 1.4080 -0.2633

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