GENERAL INFO

Title: 000287978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N
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: -408.485792151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 0.0752 1.2203 1.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0505 -64.3216 -65.4046 -0.5034 -0.4884 -0.1864

JOB |

Energies

Energy Value Units
SCF Done: -408.485807425 Eh
Zero-point correction 0.260729 Eh
Thermal correction to Energy 0.273952 Eh
Thermal correction to Enthalpy 0.274897 Eh
Thermal correction to Gibbs Free Energy 0.221894 Eh
Sum of electronic and zero-point Energies -408.225078 Eh
Sum of electronic and thermal Energies -408.211855 Eh
Sum of electronic and thermal Enthalpies -408.210911 Eh
Sum of electronic and thermal Free Energies -408.263914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 0.0951 1.1963 1.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9178 -64.3191 -65.7035 -0.3824 0.2625 0.0848

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