GENERAL INFO

Title: 000065785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.546945068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 -0.2453 -0.4589 0.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4476 -67.5635 -73.1214 -0.5768 -0.8737 -0.1559

JOB |

Energies

Energy Value Units
SCF Done: -446.546897847 Eh
Zero-point correction 0.268109 Eh
Thermal correction to Energy 0.280710 Eh
Thermal correction to Enthalpy 0.281654 Eh
Thermal correction to Gibbs Free Energy 0.231731 Eh
Sum of electronic and zero-point Energies -446.278789 Eh
Sum of electronic and thermal Energies -446.266188 Eh
Sum of electronic and thermal Enthalpies -446.265244 Eh
Sum of electronic and thermal Free Energies -446.315166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 -0.2390 0.4647 0.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4154 -67.6352 -73.1400 0.5609 -0.9156 0.0795

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