GENERAL INFO

Title: 000087616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.336632398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0980 3.1832 1.5583 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1169 -66.5293 -65.2965 10.0605 0.1783 1.6795

JOB |

Energies

Energy Value Units
SCF Done: -518.336597865 Eh
Zero-point correction 0.219840 Eh
Thermal correction to Energy 0.233691 Eh
Thermal correction to Enthalpy 0.234635 Eh
Thermal correction to Gibbs Free Energy 0.177543 Eh
Sum of electronic and zero-point Energies -518.116758 Eh
Sum of electronic and thermal Energies -518.102907 Eh
Sum of electronic and thermal Enthalpies -518.101963 Eh
Sum of electronic and thermal Free Energies -518.159055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7812 1.6110 1.5908 6.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3873 -62.4205 -65.2714 3.3720 -0.0717 1.6634

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