GENERAL INFO

Title: 000139365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -483.436534193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9615 -0.0079 -0.0652 0.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5185 -70.6056 -75.3630 0.0346 0.1574 -1.8718

JOB |

Energies

Energy Value Units
SCF Done: -483.436532019 Eh
Zero-point correction 0.250255 Eh
Thermal correction to Energy 0.264668 Eh
Thermal correction to Enthalpy 0.265613 Eh
Thermal correction to Gibbs Free Energy 0.208805 Eh
Sum of electronic and zero-point Energies -483.186277 Eh
Sum of electronic and thermal Energies -483.171864 Eh
Sum of electronic and thermal Enthalpies -483.170919 Eh
Sum of electronic and thermal Free Energies -483.227727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9623 -0.0045 0.0626 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6738 -70.0203 -75.9483 0.0063 -0.1845 -0.6112

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