GENERAL INFO

Title: 000297353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.607616750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7942 -3.0654 -0.7971 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1283 -82.7572 -81.9173 8.1206 10.7189 -7.5929

JOB |

Energies

Energy Value Units
SCF Done: -631.607629818 Eh
Zero-point correction 0.232563 Eh
Thermal correction to Energy 0.246058 Eh
Thermal correction to Enthalpy 0.247002 Eh
Thermal correction to Gibbs Free Energy 0.191064 Eh
Sum of electronic and zero-point Energies -631.375067 Eh
Sum of electronic and thermal Energies -631.361572 Eh
Sum of electronic and thermal Enthalpies -631.360628 Eh
Sum of electronic and thermal Free Energies -631.416565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4451 3.2075 0.4202 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0180 -85.9374 -77.5836 13.1769 -7.0398 4.8622

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