GENERAL INFO

Title: 000247995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150856
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: -629.351645309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 2.0670 1.9613 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7592 -80.0079 -73.0842 -14.2186 -2.2628 0.4001

JOB |

Energies

Energy Value Units
SCF Done: -629.351603987 Eh
Zero-point correction 0.199765 Eh
Thermal correction to Energy 0.214163 Eh
Thermal correction to Enthalpy 0.215107 Eh
Thermal correction to Gibbs Free Energy 0.155772 Eh
Sum of electronic and zero-point Energies -629.151839 Eh
Sum of electronic and thermal Energies -629.137441 Eh
Sum of electronic and thermal Enthalpies -629.136497 Eh
Sum of electronic and thermal Free Energies -629.195832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 2.3361 1.6309 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7148 -79.8652 -73.4824 -14.3875 -0.2446 1.3232

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