GENERAL INFO

Title: 000266487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO4
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: -591.325852965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 -1.1408 0.2536 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5950 -70.9534 -62.6847 10.5030 0.9214 1.2892

JOB |

Energies

Energy Value Units
SCF Done: -591.325844973 Eh
Zero-point correction 0.198629 Eh
Thermal correction to Energy 0.210543 Eh
Thermal correction to Enthalpy 0.211487 Eh
Thermal correction to Gibbs Free Energy 0.161171 Eh
Sum of electronic and zero-point Energies -591.127216 Eh
Sum of electronic and thermal Energies -591.115302 Eh
Sum of electronic and thermal Enthalpies -591.114358 Eh
Sum of electronic and thermal Free Energies -591.164674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9711 -1.2957 0.2671 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5577 -73.9957 -62.7940 9.0336 0.7592 1.1079

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