GENERAL INFO

Title: 000060042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -517.361445070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -1.0814 -1.6755 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9959 -79.6987 -56.9050 -5.8225 5.4578 3.0602

JOB |

Energies

Energy Value Units
SCF Done: -517.361474041 Eh
Zero-point correction 0.215004 Eh
Thermal correction to Energy 0.227246 Eh
Thermal correction to Enthalpy 0.228190 Eh
Thermal correction to Gibbs Free Energy 0.177664 Eh
Sum of electronic and zero-point Energies -517.146470 Eh
Sum of electronic and thermal Energies -517.134228 Eh
Sum of electronic and thermal Enthalpies -517.133284 Eh
Sum of electronic and thermal Free Energies -517.183810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5164 -0.9650 1.6820 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3094 -75.3501 -56.9754 11.6715 6.0259 -1.3529

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