GENERAL INFO

Title: 000066024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.187464378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 -0.8889 -0.1878 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6205 -67.1274 -66.9148 0.5614 1.0146 2.8901

JOB |

Energies

Energy Value Units
SCF Done: -444.187476271 Eh
Zero-point correction 0.225726 Eh
Thermal correction to Energy 0.237228 Eh
Thermal correction to Enthalpy 0.238173 Eh
Thermal correction to Gibbs Free Energy 0.186996 Eh
Sum of electronic and zero-point Energies -443.961750 Eh
Sum of electronic and thermal Energies -443.950248 Eh
Sum of electronic and thermal Enthalpies -443.949304 Eh
Sum of electronic and thermal Free Energies -444.000480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6779 -0.6738 -0.6642 1.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0032 -64.2632 -69.7222 -1.0744 0.0044 1.0780

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