GENERAL INFO

Title: 000160128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96285
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: -516.190923972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5221 -1.1902 -1.4660 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8866 -60.1882 -62.4769 0.9632 5.4223 1.9078

JOB |

Energies

Energy Value Units
SCF Done: -516.190931891 Eh
Zero-point correction 0.191504 Eh
Thermal correction to Energy 0.203768 Eh
Thermal correction to Enthalpy 0.204712 Eh
Thermal correction to Gibbs Free Energy 0.153377 Eh
Sum of electronic and zero-point Energies -515.999428 Eh
Sum of electronic and thermal Energies -515.987164 Eh
Sum of electronic and thermal Enthalpies -515.986220 Eh
Sum of electronic and thermal Free Energies -516.037554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3641 1.2964 -1.7243 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9381 -61.5155 -60.7282 -1.2148 -5.9450 -0.6978

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