GENERAL INFO

Title: 000138246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -445.379124694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0265 1.8670 0.8381 4.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7844 -68.4635 -67.5039 -8.6593 -4.2328 -0.4355

JOB |

Energies

Energy Value Units
SCF Done: -445.379227354 Eh
Zero-point correction 0.249222 Eh
Thermal correction to Energy 0.260962 Eh
Thermal correction to Enthalpy 0.261906 Eh
Thermal correction to Gibbs Free Energy 0.210553 Eh
Sum of electronic and zero-point Energies -445.130005 Eh
Sum of electronic and thermal Energies -445.118265 Eh
Sum of electronic and thermal Enthalpies -445.117321 Eh
Sum of electronic and thermal Free Energies -445.168674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9552 -2.0135 0.8388 4.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1694 -69.2942 -67.4988 -10.1325 4.3248 0.6205

Report data Creative Commons License
This HTML file Creative Commons License