GENERAL INFO

Title: 000095359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61030
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: -330.027479679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 -0.1857 0.8574 0.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0131 -49.8792 -52.9226 0.0404 -0.6844 -1.9482

JOB |

Energies

Energy Value Units
SCF Done: -330.027480073 Eh
Zero-point correction 0.210173 Eh
Thermal correction to Energy 0.218920 Eh
Thermal correction to Enthalpy 0.219864 Eh
Thermal correction to Gibbs Free Energy 0.177654 Eh
Sum of electronic and zero-point Energies -329.817307 Eh
Sum of electronic and thermal Energies -329.808560 Eh
Sum of electronic and thermal Enthalpies -329.807616 Eh
Sum of electronic and thermal Free Energies -329.849826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 -0.1894 0.8565 0.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0058 -49.8613 -52.9744 0.0541 -0.7012 -1.9376

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