GENERAL INFO

Title: 000249328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.865748074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3974 -0.0428 -0.5583 1.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4390 -90.9782 -81.1384 -0.0740 -5.2632 -0.7557

JOB |

Energies

Energy Value Units
SCF Done: -707.865661847 Eh
Zero-point correction 0.255979 Eh
Thermal correction to Energy 0.272738 Eh
Thermal correction to Enthalpy 0.273682 Eh
Thermal correction to Gibbs Free Energy 0.210893 Eh
Sum of electronic and zero-point Energies -707.609683 Eh
Sum of electronic and thermal Energies -707.592924 Eh
Sum of electronic and thermal Enthalpies -707.591980 Eh
Sum of electronic and thermal Free Energies -707.654769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 -0.0562 0.7320 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6609 -83.6682 -86.4974 -7.3367 -0.4815 4.5329

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