GENERAL INFO

Title: 000216697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.074856532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 1.0464 0.6629 1.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1552 -87.6595 -80.8877 2.8916 2.4370 -1.6136

JOB |

Energies

Energy Value Units
SCF Done: -525.074896851 Eh
Zero-point correction 0.324120 Eh
Thermal correction to Energy 0.340385 Eh
Thermal correction to Enthalpy 0.341330 Eh
Thermal correction to Gibbs Free Energy 0.280412 Eh
Sum of electronic and zero-point Energies -524.750776 Eh
Sum of electronic and thermal Energies -524.734511 Eh
Sum of electronic and thermal Enthalpies -524.733567 Eh
Sum of electronic and thermal Free Energies -524.794485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 1.2357 0.0966 1.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2043 -87.4824 -81.0292 3.7037 0.7961 1.9133

Report data Creative Commons License
This HTML file Creative Commons License