GENERAL INFO

Title: 000038677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24761
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: -439.836227917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -2.9303 0.0634 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2652 -62.6069 -53.2091 -8.0171 0.5805 0.6062

JOB |

Energies

Energy Value Units
SCF Done: -439.836224214 Eh
Zero-point correction 0.166045 Eh
Thermal correction to Energy 0.175860 Eh
Thermal correction to Enthalpy 0.176804 Eh
Thermal correction to Gibbs Free Energy 0.130877 Eh
Sum of electronic and zero-point Energies -439.670179 Eh
Sum of electronic and thermal Energies -439.660365 Eh
Sum of electronic and thermal Enthalpies -439.659420 Eh
Sum of electronic and thermal Free Energies -439.705348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2085 -2.9052 0.3271 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2351 -63.6452 -53.5097 -6.9939 0.8065 1.9151

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