GENERAL INFO

Title: 000244658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149064
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: -516.230707202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4479 -0.5077 1.8436 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7815 -64.3110 -61.1925 8.1021 -0.8868 -1.2930

JOB |

Energies

Energy Value Units
SCF Done: -516.230698258 Eh
Zero-point correction 0.193347 Eh
Thermal correction to Energy 0.205650 Eh
Thermal correction to Enthalpy 0.206594 Eh
Thermal correction to Gibbs Free Energy 0.153322 Eh
Sum of electronic and zero-point Energies -516.037351 Eh
Sum of electronic and thermal Energies -516.025048 Eh
Sum of electronic and thermal Enthalpies -516.024104 Eh
Sum of electronic and thermal Free Energies -516.077376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4578 -1.1355 -1.5295 2.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7088 -62.2912 -62.6491 -8.0559 2.3309 1.6922

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