GENERAL INFO

Title: 000141606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73226
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: -446.552835662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 -0.0013 0.0011 0.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6757 -68.2894 -68.2872 -0.0058 0.0024 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -446.552797696 Eh
Zero-point correction 0.275843 Eh
Thermal correction to Energy 0.285843 Eh
Thermal correction to Enthalpy 0.286787 Eh
Thermal correction to Gibbs Free Energy 0.241934 Eh
Sum of electronic and zero-point Energies -446.276955 Eh
Sum of electronic and thermal Energies -446.266955 Eh
Sum of electronic and thermal Enthalpies -446.266011 Eh
Sum of electronic and thermal Free Energies -446.310864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 -0.0006 -0.0048 0.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6919 -68.2892 -68.2885 -0.0003 0.0230 0.0006

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