GENERAL INFO

Title: 000029593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22296
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: -328.816990242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0726 1.5308 0.6822 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7332 -50.0629 -49.6751 -5.0339 -2.9512 -0.1341

JOB |

Energies

Energy Value Units
SCF Done: -328.816993437 Eh
Zero-point correction 0.184063 Eh
Thermal correction to Energy 0.194229 Eh
Thermal correction to Enthalpy 0.195173 Eh
Thermal correction to Gibbs Free Energy 0.148160 Eh
Sum of electronic and zero-point Energies -328.632930 Eh
Sum of electronic and thermal Energies -328.622765 Eh
Sum of electronic and thermal Enthalpies -328.621821 Eh
Sum of electronic and thermal Free Energies -328.668834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0359 -1.6382 0.6498 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2473 -50.4286 -49.6178 -6.0514 2.8967 0.1772

Report data Creative Commons License
This HTML file Creative Commons License