GENERAL INFO

Title: 000285324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179369
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: -591.357678016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9707 3.7670 -2.6265 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2487 -72.3326 -62.3239 -1.6471 8.3312 -1.3678

JOB |

Energies

Energy Value Units
SCF Done: -591.357657117 Eh
Zero-point correction 0.197125 Eh
Thermal correction to Energy 0.210257 Eh
Thermal correction to Enthalpy 0.211201 Eh
Thermal correction to Gibbs Free Energy 0.156648 Eh
Sum of electronic and zero-point Energies -591.160532 Eh
Sum of electronic and thermal Energies -591.147400 Eh
Sum of electronic and thermal Enthalpies -591.146456 Eh
Sum of electronic and thermal Free Energies -591.201010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8072 -4.9970 -1.2967 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2980 -68.7495 -65.5838 -2.8593 -7.4893 5.2140

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