GENERAL INFO

Title: 000230034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4
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: -629.454844758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8866 -0.8379 0.0004 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4286 -76.5446 -70.2050 -26.9719 -0.0211 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -629.454847788 Eh
Zero-point correction 0.202167 Eh
Thermal correction to Energy 0.215891 Eh
Thermal correction to Enthalpy 0.216835 Eh
Thermal correction to Gibbs Free Energy 0.158608 Eh
Sum of electronic and zero-point Energies -629.252681 Eh
Sum of electronic and thermal Energies -629.238957 Eh
Sum of electronic and thermal Enthalpies -629.238012 Eh
Sum of electronic and thermal Free Energies -629.296240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 -0.8256 0.0011 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6918 -77.2917 -70.2051 -26.8029 0.0024 0.0033

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