GENERAL INFO

Title: 000096653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.867791219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0186 0.5064 -1.7922 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6348 -53.5927 -54.9629 -1.0808 5.1712 0.1401

JOB |

Energies

Energy Value Units
SCF Done: -366.867793560 Eh
Zero-point correction 0.193869 Eh
Thermal correction to Energy 0.202723 Eh
Thermal correction to Enthalpy 0.203667 Eh
Thermal correction to Gibbs Free Energy 0.160202 Eh
Sum of electronic and zero-point Energies -366.673925 Eh
Sum of electronic and thermal Energies -366.665071 Eh
Sum of electronic and thermal Enthalpies -366.664126 Eh
Sum of electronic and thermal Free Energies -366.707592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9881 0.5132 1.8573 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5420 -53.5961 -55.1704 1.1753 5.7134 -0.1708

Report data Creative Commons License
This HTML file Creative Commons License