GENERAL INFO

Title: 000286523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.797783072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9858 3.1551 -1.5059 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2141 -86.1643 -80.7361 7.8076 0.6031 -3.4365

JOB |

Energies

Energy Value Units
SCF Done: -632.797783045 Eh
Zero-point correction 0.253007 Eh
Thermal correction to Energy 0.269135 Eh
Thermal correction to Enthalpy 0.270079 Eh
Thermal correction to Gibbs Free Energy 0.205455 Eh
Sum of electronic and zero-point Energies -632.544776 Eh
Sum of electronic and thermal Energies -632.528648 Eh
Sum of electronic and thermal Enthalpies -632.527704 Eh
Sum of electronic and thermal Free Energies -632.592328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 2.4089 2.5121 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8751 -87.8375 -80.4378 -7.3436 -1.8807 0.1372

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