GENERAL INFO

Title: 000144619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -408.504479693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3614 -0.3382 -0.5741 0.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8685 -63.8230 -64.7931 0.0151 -0.3750 -0.7935

JOB |

Energies

Energy Value Units
SCF Done: -408.504471114 Eh
Zero-point correction 0.266726 Eh
Thermal correction to Energy 0.277672 Eh
Thermal correction to Enthalpy 0.278616 Eh
Thermal correction to Gibbs Free Energy 0.230962 Eh
Sum of electronic and zero-point Energies -408.237745 Eh
Sum of electronic and thermal Energies -408.226799 Eh
Sum of electronic and thermal Enthalpies -408.225855 Eh
Sum of electronic and thermal Free Energies -408.273509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 -0.3354 -0.5830 0.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8729 -63.8100 -64.8254 0.0274 -0.3754 -0.7853

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