GENERAL INFO

Title: 000282509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.583822201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 0.9005 1.2050 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8731 -78.1810 -73.6667 1.8739 -3.9163 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -557.583782243 Eh
Zero-point correction 0.246985 Eh
Thermal correction to Energy 0.260553 Eh
Thermal correction to Enthalpy 0.261497 Eh
Thermal correction to Gibbs Free Energy 0.206905 Eh
Sum of electronic and zero-point Energies -557.336797 Eh
Sum of electronic and thermal Energies -557.323229 Eh
Sum of electronic and thermal Enthalpies -557.322285 Eh
Sum of electronic and thermal Free Energies -557.376877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 1.0483 1.0779 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0646 -77.5180 -74.1314 1.4817 -4.2918 2.3049

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