GENERAL INFO

Title: 000080153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -290.771491710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 -0.6071 0.7278 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9485 -43.7242 -42.8383 2.1006 -2.9236 0.0951

JOB |

Energies

Energy Value Units
SCF Done: -290.771498606 Eh
Zero-point correction 0.182444 Eh
Thermal correction to Energy 0.189609 Eh
Thermal correction to Enthalpy 0.190553 Eh
Thermal correction to Gibbs Free Energy 0.151226 Eh
Sum of electronic and zero-point Energies -290.589055 Eh
Sum of electronic and thermal Energies -290.581889 Eh
Sum of electronic and thermal Enthalpies -290.580945 Eh
Sum of electronic and thermal Free Energies -290.620273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 0.6188 -0.7457 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7874 -43.8061 -42.9190 -2.2207 3.0501 0.1851

Report data Creative Commons License
This HTML file Creative Commons License