GENERAL INFO

Title: 000043800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29127
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: -408.505308400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2336 -0.1089 0.5606 1.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6010 -64.4419 -61.5141 2.2124 -0.2631 0.6062

JOB |

Energies

Energy Value Units
SCF Done: -408.505320104 Eh
Zero-point correction 0.262127 Eh
Thermal correction to Energy 0.275535 Eh
Thermal correction to Enthalpy 0.276479 Eh
Thermal correction to Gibbs Free Energy 0.223012 Eh
Sum of electronic and zero-point Energies -408.243193 Eh
Sum of electronic and thermal Energies -408.229785 Eh
Sum of electronic and thermal Enthalpies -408.228841 Eh
Sum of electronic and thermal Free Energies -408.282308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2249 -0.1010 -0.5815 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4196 -64.6654 -61.4361 -2.4212 0.0465 -0.3369

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