GENERAL INFO

Title: 000110931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -330.034209826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 0.0068 1.2743 1.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8802 -50.3601 -52.8806 0.5301 -3.2433 -1.9312

JOB |

Energies

Energy Value Units
SCF Done: -330.034220523 Eh
Zero-point correction 0.210636 Eh
Thermal correction to Energy 0.219389 Eh
Thermal correction to Enthalpy 0.220333 Eh
Thermal correction to Gibbs Free Energy 0.178168 Eh
Sum of electronic and zero-point Energies -329.823584 Eh
Sum of electronic and thermal Energies -329.814831 Eh
Sum of electronic and thermal Enthalpies -329.813887 Eh
Sum of electronic and thermal Free Energies -329.856053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2350 -0.0021 1.2703 1.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7714 -50.3295 -53.0499 0.5830 -3.1693 -1.9093

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