GENERAL INFO

Title: 000083330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.069231487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -3.9728 0.7044 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4170 -68.2639 -56.1124 -0.0284 0.0033 0.8505

JOB |

Energies

Energy Value Units
SCF Done: -368.069234552 Eh
Zero-point correction 0.212160 Eh
Thermal correction to Energy 0.223767 Eh
Thermal correction to Enthalpy 0.224711 Eh
Thermal correction to Gibbs Free Energy 0.174265 Eh
Sum of electronic and zero-point Energies -367.857075 Eh
Sum of electronic and thermal Energies -367.845467 Eh
Sum of electronic and thermal Enthalpies -367.844523 Eh
Sum of electronic and thermal Free Energies -367.894970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -3.9539 0.8038 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4169 -69.0041 -56.1541 -0.0009 0.0002 1.2134

Report data Creative Commons License
This HTML file Creative Commons License