GENERAL INFO

Title: 000254176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3
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: -516.172375928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9993 -3.9294 -0.2624 4.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9208 -63.3908 -59.1246 -7.3186 -0.0679 -6.5450

JOB |

Energies

Energy Value Units
SCF Done: -516.172387405 Eh
Zero-point correction 0.188633 Eh
Thermal correction to Energy 0.201433 Eh
Thermal correction to Enthalpy 0.202377 Eh
Thermal correction to Gibbs Free Energy 0.150179 Eh
Sum of electronic and zero-point Energies -515.983754 Eh
Sum of electronic and thermal Energies -515.970954 Eh
Sum of electronic and thermal Enthalpies -515.970010 Eh
Sum of electronic and thermal Free Energies -516.022209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2929 3.6481 -0.9678 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2155 -65.8037 -55.9062 8.2951 -1.8778 -3.9690

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