GENERAL INFO

Title: 000276738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174513
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: -516.187882095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2354 -2.0370 1.4625 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8859 -59.1020 -59.3679 -13.0422 -6.4851 -0.9304

JOB |

Energies

Energy Value Units
SCF Done: -516.187802488 Eh
Zero-point correction 0.193494 Eh
Thermal correction to Energy 0.204926 Eh
Thermal correction to Enthalpy 0.205870 Eh
Thermal correction to Gibbs Free Energy 0.156051 Eh
Sum of electronic and zero-point Energies -515.994309 Eh
Sum of electronic and thermal Energies -515.982877 Eh
Sum of electronic and thermal Enthalpies -515.981933 Eh
Sum of electronic and thermal Free Energies -516.031752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 -2.2195 0.8610 3.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6487 -57.6851 -60.2874 -11.0622 -9.4301 -0.4151

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