GENERAL INFO

Title: 000083066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52034
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: -439.852384252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 -2.3987 1.7504 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4756 -53.5616 -56.3385 -0.0258 -8.5051 -0.5301

JOB |

Energies

Energy Value Units
SCF Done: -439.852381946 Eh
Zero-point correction 0.165112 Eh
Thermal correction to Energy 0.175837 Eh
Thermal correction to Enthalpy 0.176781 Eh
Thermal correction to Gibbs Free Energy 0.127532 Eh
Sum of electronic and zero-point Energies -439.687270 Eh
Sum of electronic and thermal Energies -439.676545 Eh
Sum of electronic and thermal Enthalpies -439.675601 Eh
Sum of electronic and thermal Free Energies -439.724850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 -1.8081 2.3513 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0261 -55.9236 -53.8275 -8.9280 -0.0752 -0.4802

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