GENERAL INFO

Title: 000042810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29643
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: -518.386387429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 1.1639 -1.0545 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5971 -71.5022 -67.8824 -3.8060 1.5246 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -518.386371425 Eh
Zero-point correction 0.224582 Eh
Thermal correction to Energy 0.235954 Eh
Thermal correction to Enthalpy 0.236899 Eh
Thermal correction to Gibbs Free Energy 0.186437 Eh
Sum of electronic and zero-point Energies -518.161789 Eh
Sum of electronic and thermal Energies -518.150417 Eh
Sum of electronic and thermal Enthalpies -518.149473 Eh
Sum of electronic and thermal Free Energies -518.199935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3064 -1.0866 1.1345 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7529 -71.1500 -68.2012 4.0748 -1.5276 0.8293

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