GENERAL INFO

Title: 000108551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -448.967775214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4073 0.8522 -0.5406 1.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7135 -71.2118 -74.0917 0.9950 -1.0574 0.1881

JOB |

Energies

Energy Value Units
SCF Done: -448.967799094 Eh
Zero-point correction 0.313519 Eh
Thermal correction to Energy 0.328802 Eh
Thermal correction to Enthalpy 0.329746 Eh
Thermal correction to Gibbs Free Energy 0.269820 Eh
Sum of electronic and zero-point Energies -448.654280 Eh
Sum of electronic and thermal Energies -448.638997 Eh
Sum of electronic and thermal Enthalpies -448.638053 Eh
Sum of electronic and thermal Free Energies -448.697979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4425 -0.8447 0.5246 1.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8085 -71.0733 -74.0777 -0.9431 1.0675 0.1691

Report data Creative Commons License
This HTML file Creative Commons License