GENERAL INFO

Title: 000121627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92370
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: -444.208216877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7349 -0.0255 0.5698 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1499 -62.5641 -71.9483 0.1771 -5.5161 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -444.208216358 Eh
Zero-point correction 0.225800 Eh
Thermal correction to Energy 0.237465 Eh
Thermal correction to Enthalpy 0.238409 Eh
Thermal correction to Gibbs Free Energy 0.188755 Eh
Sum of electronic and zero-point Energies -443.982416 Eh
Sum of electronic and thermal Energies -443.970752 Eh
Sum of electronic and thermal Enthalpies -443.969808 Eh
Sum of electronic and thermal Free Energies -444.019461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 0.0010 -0.5755 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9355 -62.5654 -71.9722 0.0039 -5.5297 -0.0016

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