GENERAL INFO

Title: 000077650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
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: -364.746277312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6248 -3.1268 -0.2461 4.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1345 -49.6660 -48.0153 7.3540 0.6207 -0.2945

JOB |

Energies

Energy Value Units
SCF Done: -364.746268190 Eh
Zero-point correction 0.163886 Eh
Thermal correction to Energy 0.172254 Eh
Thermal correction to Enthalpy 0.173198 Eh
Thermal correction to Gibbs Free Energy 0.130725 Eh
Sum of electronic and zero-point Energies -364.582383 Eh
Sum of electronic and thermal Energies -364.574014 Eh
Sum of electronic and thermal Enthalpies -364.573070 Eh
Sum of electronic and thermal Free Energies -364.615543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4776 3.2933 0.1952 4.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6117 -50.5888 -48.0043 -7.6418 -0.4919 -0.2786

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