GENERAL INFO

Title: 000250958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155401
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: -516.184012853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4737 2.9987 -1.1145 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9460 -62.9693 -59.4362 5.2955 -0.4248 -4.2893

JOB |

Energies

Energy Value Units
SCF Done: -516.184001578 Eh
Zero-point correction 0.191516 Eh
Thermal correction to Energy 0.204053 Eh
Thermal correction to Enthalpy 0.204997 Eh
Thermal correction to Gibbs Free Energy 0.151635 Eh
Sum of electronic and zero-point Energies -515.992486 Eh
Sum of electronic and thermal Energies -515.979949 Eh
Sum of electronic and thermal Enthalpies -515.979005 Eh
Sum of electronic and thermal Free Energies -516.032367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8620 -2.1904 1.8334 4.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4156 -57.2792 -66.9604 2.3354 -2.6852 0.2394

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