GENERAL INFO

Title: 000117241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 3
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: -594.735458468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7407 -0.4434 -3.0454 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1996 -80.9203 -74.6173 -6.6187 -12.8758 1.5899

JOB |

Energies

Energy Value Units
SCF Done: -594.735446892 Eh
Zero-point correction 0.249080 Eh
Thermal correction to Energy 0.264109 Eh
Thermal correction to Enthalpy 0.265053 Eh
Thermal correction to Gibbs Free Energy 0.205095 Eh
Sum of electronic and zero-point Energies -594.486367 Eh
Sum of electronic and thermal Energies -594.471338 Eh
Sum of electronic and thermal Enthalpies -594.470394 Eh
Sum of electronic and thermal Free Energies -594.530352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6989 0.2277 -3.0924 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1789 -81.0704 -74.8204 -5.8749 13.3969 -1.0521

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