GENERAL INFO

Title: 000118360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -328.814031255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6023 0.7289 -0.0987 0.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9542 -50.7452 -49.5917 1.6217 -0.2485 -1.3303

JOB |

Energies

Energy Value Units
SCF Done: -328.814032010 Eh
Zero-point correction 0.187948 Eh
Thermal correction to Energy 0.196451 Eh
Thermal correction to Enthalpy 0.197396 Eh
Thermal correction to Gibbs Free Energy 0.154999 Eh
Sum of electronic and zero-point Energies -328.626084 Eh
Sum of electronic and thermal Energies -328.617581 Eh
Sum of electronic and thermal Enthalpies -328.616636 Eh
Sum of electronic and thermal Free Energies -328.659033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6067 0.7249 0.1015 0.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9769 -50.7731 -49.5775 -1.5676 -0.2300 1.3024

Report data Creative Commons License
This HTML file Creative Commons License