GENERAL INFO

Title: 000237548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N
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: -605.960716326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8735 -0.2486 -0.1202 0.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8986 -97.3953 -98.4355 0.1693 -0.1658 -1.2388

JOB |

Energies

Energy Value Units
SCF Done: -605.960658967 Eh
Zero-point correction 0.424460 Eh
Thermal correction to Energy 0.444400 Eh
Thermal correction to Enthalpy 0.445344 Eh
Thermal correction to Gibbs Free Energy 0.373212 Eh
Sum of electronic and zero-point Energies -605.536199 Eh
Sum of electronic and thermal Energies -605.516259 Eh
Sum of electronic and thermal Enthalpies -605.515315 Eh
Sum of electronic and thermal Free Energies -605.587447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 -0.2393 -0.1275 0.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9065 -97.3034 -98.5249 0.1719 -0.1406 -1.2009

Report data Creative Commons License
This HTML file Creative Commons License