GENERAL INFO

Title: 000079886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50981
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: -517.304421567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.1313 -2.1664 3.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7272 -61.2295 -63.8171 -0.0106 -0.0045 2.2331

JOB |

Energies

Energy Value Units
SCF Done: -517.304426140 Eh
Zero-point correction 0.212384 Eh
Thermal correction to Energy 0.225831 Eh
Thermal correction to Enthalpy 0.226775 Eh
Thermal correction to Gibbs Free Energy 0.171409 Eh
Sum of electronic and zero-point Energies -517.092042 Eh
Sum of electronic and thermal Energies -517.078595 Eh
Sum of electronic and thermal Enthalpies -517.077651 Eh
Sum of electronic and thermal Free Energies -517.133017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.0563 2.2376 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7271 -61.5596 -63.7548 0.0028 0.0044 2.1779

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