GENERAL INFO

Title: 000145070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79595
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: -483.391502054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 0.2599 -1.1119 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8424 -72.0624 -72.4533 -0.5846 3.9186 2.3510

JOB |

Energies

Energy Value Units
SCF Done: -483.391498558 Eh
Zero-point correction 0.259635 Eh
Thermal correction to Energy 0.269382 Eh
Thermal correction to Enthalpy 0.270326 Eh
Thermal correction to Gibbs Free Energy 0.225883 Eh
Sum of electronic and zero-point Energies -483.131864 Eh
Sum of electronic and thermal Energies -483.122116 Eh
Sum of electronic and thermal Enthalpies -483.121172 Eh
Sum of electronic and thermal Free Energies -483.165615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 0.2254 1.1152 1.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7885 -71.9653 -72.6788 0.4924 3.8364 -2.4317

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