GENERAL INFO

Title: 000041753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27207
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: -448.966784645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 -1.1324 -0.1655 1.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0353 -73.0197 -72.2154 -0.9918 -0.4627 -2.4331

JOB |

Energies

Energy Value Units
SCF Done: -448.966763562 Eh
Zero-point correction 0.313212 Eh
Thermal correction to Energy 0.328262 Eh
Thermal correction to Enthalpy 0.329206 Eh
Thermal correction to Gibbs Free Energy 0.271574 Eh
Sum of electronic and zero-point Energies -448.653551 Eh
Sum of electronic and thermal Energies -448.638502 Eh
Sum of electronic and thermal Enthalpies -448.637557 Eh
Sum of electronic and thermal Free Energies -448.695190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 1.1194 -0.1639 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2007 -72.8246 -72.2100 -1.1398 0.5368 2.3482

Report data Creative Commons License
This HTML file Creative Commons License