GENERAL INFO

Title: 000219559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128797
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: -629.418167743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7205 1.1539 2.0383 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2773 -71.2918 -73.7898 0.5155 -6.4082 2.0187

JOB |

Energies

Energy Value Units
SCF Done: -629.418166541 Eh
Zero-point correction 0.200626 Eh
Thermal correction to Energy 0.213976 Eh
Thermal correction to Enthalpy 0.214920 Eh
Thermal correction to Gibbs Free Energy 0.159028 Eh
Sum of electronic and zero-point Energies -629.217541 Eh
Sum of electronic and thermal Energies -629.204191 Eh
Sum of electronic and thermal Enthalpies -629.203247 Eh
Sum of electronic and thermal Free Energies -629.259139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2804 0.8095 -1.6095 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8873 -70.8722 -72.4358 -0.0780 2.5298 6.5207

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