GENERAL INFO

Title: 000286607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.319041288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3341 -0.0777 -0.7065 0.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5756 -62.3452 -63.5303 -0.3432 -0.1370 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -407.319062341 Eh
Zero-point correction 0.246067 Eh
Thermal correction to Energy 0.255637 Eh
Thermal correction to Enthalpy 0.256581 Eh
Thermal correction to Gibbs Free Energy 0.211462 Eh
Sum of electronic and zero-point Energies -407.072996 Eh
Sum of electronic and thermal Energies -407.063425 Eh
Sum of electronic and thermal Enthalpies -407.062481 Eh
Sum of electronic and thermal Free Energies -407.107600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -0.0672 0.7116 0.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5868 -62.3212 -63.5438 0.3665 -0.0979 -0.0339

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