GENERAL INFO

Title: 000043798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29125
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: -407.266221037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 1.1212 0.3229 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6236 -65.2987 -63.5384 1.0471 0.7536 -2.3806

JOB |

Energies

Energy Value Units
SCF Done: -407.266232654 Eh
Zero-point correction 0.238483 Eh
Thermal correction to Energy 0.251263 Eh
Thermal correction to Enthalpy 0.252207 Eh
Thermal correction to Gibbs Free Energy 0.200218 Eh
Sum of electronic and zero-point Energies -407.027750 Eh
Sum of electronic and thermal Energies -407.014970 Eh
Sum of electronic and thermal Enthalpies -407.014026 Eh
Sum of electronic and thermal Free Energies -407.066015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 -1.1076 -0.3289 1.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7675 -65.1154 -63.5818 -1.6301 -0.8845 -2.3759

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