GENERAL INFO

Title: 000130600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75587
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: -364.657434752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0176 -0.6963 -2.9384 5.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4933 -44.5314 -49.4169 2.7990 1.0598 -0.8179

JOB |

Energies

Energy Value Units
SCF Done: -364.657427158 Eh
Zero-point correction 0.158737 Eh
Thermal correction to Energy 0.168894 Eh
Thermal correction to Enthalpy 0.169838 Eh
Thermal correction to Gibbs Free Energy 0.123713 Eh
Sum of electronic and zero-point Energies -364.498690 Eh
Sum of electronic and thermal Energies -364.488533 Eh
Sum of electronic and thermal Enthalpies -364.487589 Eh
Sum of electronic and thermal Free Energies -364.533714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9155 -0.8776 3.0263 5.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6133 -44.7324 -49.7027 -3.3434 1.9743 1.1431

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