GENERAL INFO

Title: 000118240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -408.517461018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2476 -0.3618 0.7617 0.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7465 -62.5048 -67.0826 -0.9028 1.0910 -1.6398

JOB |

Energies

Energy Value Units
SCF Done: -408.517488862 Eh
Zero-point correction 0.265506 Eh
Thermal correction to Energy 0.276834 Eh
Thermal correction to Enthalpy 0.277779 Eh
Thermal correction to Gibbs Free Energy 0.230042 Eh
Sum of electronic and zero-point Energies -408.251983 Eh
Sum of electronic and thermal Energies -408.240654 Eh
Sum of electronic and thermal Enthalpies -408.239710 Eh
Sum of electronic and thermal Free Energies -408.287447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 0.3867 0.7513 0.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7792 -62.3596 -67.1999 -0.9099 -1.0068 1.5626

Report data Creative Commons License
This HTML file Creative Commons License