GENERAL INFO

Title: 000253204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158471
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: -629.458282569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8152 2.5319 -0.0002 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6924 -69.9922 -70.1505 -2.0911 -0.0019 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -629.458278160 Eh
Zero-point correction 0.201170 Eh
Thermal correction to Energy 0.214409 Eh
Thermal correction to Enthalpy 0.215354 Eh
Thermal correction to Gibbs Free Energy 0.161318 Eh
Sum of electronic and zero-point Energies -629.257108 Eh
Sum of electronic and thermal Energies -629.243869 Eh
Sum of electronic and thermal Enthalpies -629.242925 Eh
Sum of electronic and thermal Free Energies -629.296960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 2.5158 0.0002 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8745 -69.9512 -70.1505 2.2318 -0.0020 0.0037

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