GENERAL INFO

Title: 000047475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.464966299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.3687 -0.8981 0.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1788 -60.2902 -58.9430 -0.5783 -1.1731 -1.8739

JOB |

Energies

Energy Value Units
SCF Done: -370.464948727 Eh
Zero-point correction 0.257967 Eh
Thermal correction to Energy 0.270638 Eh
Thermal correction to Enthalpy 0.271582 Eh
Thermal correction to Gibbs Free Energy 0.218233 Eh
Sum of electronic and zero-point Energies -370.206982 Eh
Sum of electronic and thermal Energies -370.194311 Eh
Sum of electronic and thermal Enthalpies -370.193367 Eh
Sum of electronic and thermal Free Energies -370.246716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -0.3313 0.9126 0.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1717 -60.1508 -59.1322 0.5232 -1.1925 1.9530

Report data Creative Commons License
This HTML file Creative Commons License