GENERAL INFO

Title: 000080604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -330.034321204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 -0.0010 -1.1564 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3085 -50.2659 -52.6836 -0.0022 -4.6256 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -330.034326720 Eh
Zero-point correction 0.210462 Eh
Thermal correction to Energy 0.219255 Eh
Thermal correction to Enthalpy 0.220200 Eh
Thermal correction to Gibbs Free Energy 0.177935 Eh
Sum of electronic and zero-point Energies -329.823865 Eh
Sum of electronic and thermal Energies -329.815071 Eh
Sum of electronic and thermal Enthalpies -329.814127 Eh
Sum of electronic and thermal Free Energies -329.856391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 -0.0005 1.1547 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2164 -50.2659 -52.8322 0.0010 -4.6012 0.0007

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