GENERAL INFO

Title: 000170464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3
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: -516.185230180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 -1.2339 3.1828 3.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7901 -62.8090 -61.5791 -9.8235 -0.3923 0.8136

JOB |

Energies

Energy Value Units
SCF Done: -516.185318579 Eh
Zero-point correction 0.191953 Eh
Thermal correction to Energy 0.203830 Eh
Thermal correction to Enthalpy 0.204774 Eh
Thermal correction to Gibbs Free Energy 0.154923 Eh
Sum of electronic and zero-point Energies -515.993365 Eh
Sum of electronic and thermal Energies -515.981489 Eh
Sum of electronic and thermal Enthalpies -515.980545 Eh
Sum of electronic and thermal Free Energies -516.030395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3296 2.0685 2.7900 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0417 -62.4156 -61.2274 -9.8273 2.4725 -0.1613

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