GENERAL INFO

Title: 000059650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.323860737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4213 0.0000 0.6531 0.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7581 -61.9588 -64.5107 0.0001 -0.8054 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -407.323859753 Eh
Zero-point correction 0.246330 Eh
Thermal correction to Energy 0.255534 Eh
Thermal correction to Enthalpy 0.256478 Eh
Thermal correction to Gibbs Free Energy 0.213022 Eh
Sum of electronic and zero-point Energies -407.077529 Eh
Sum of electronic and thermal Energies -407.068326 Eh
Sum of electronic and thermal Enthalpies -407.067382 Eh
Sum of electronic and thermal Free Energies -407.110838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4198 0.0000 0.6540 0.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7824 -61.9588 -64.5027 0.0000 -0.8169 0.0000

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