GENERAL INFO

Title: 000012640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2
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: -439.837550859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 -0.2717 -2.7021 2.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6326 -54.9701 -59.1099 0.3901 -2.6775 1.8133

JOB |

Energies

Energy Value Units
SCF Done: -439.837568535 Eh
Zero-point correction 0.164836 Eh
Thermal correction to Energy 0.175150 Eh
Thermal correction to Enthalpy 0.176094 Eh
Thermal correction to Gibbs Free Energy 0.128831 Eh
Sum of electronic and zero-point Energies -439.672732 Eh
Sum of electronic and thermal Energies -439.662419 Eh
Sum of electronic and thermal Enthalpies -439.661474 Eh
Sum of electronic and thermal Free Energies -439.708737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1717 -1.8048 2.0477 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9209 -59.0352 -54.5645 -2.1279 2.8891 1.6591

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