GENERAL INFO

Title: 000108405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 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: -482.496347155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3530 1.9542 -1.7807 4.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8006 -68.9304 -69.7333 5.3051 -1.1443 2.6701

JOB |

Energies

Energy Value Units
SCF Done: -482.496415085 Eh
Zero-point correction 0.248439 Eh
Thermal correction to Energy 0.260333 Eh
Thermal correction to Enthalpy 0.261278 Eh
Thermal correction to Gibbs Free Energy 0.211292 Eh
Sum of electronic and zero-point Energies -482.247976 Eh
Sum of electronic and thermal Energies -482.236082 Eh
Sum of electronic and thermal Enthalpies -482.235138 Eh
Sum of electronic and thermal Free Energies -482.285123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 -2.1260 1.7875 4.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3528 -69.4927 -69.6528 -5.2002 0.8941 2.7905

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