GENERAL INFO

Title: 000003773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1727
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: -439.883092520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 1.1387 -0.1927 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4443 -57.2061 -51.8744 3.4867 2.2004 -3.1355

JOB |

Energies

Energy Value Units
SCF Done: -439.883065263 Eh
Zero-point correction 0.169415 Eh
Thermal correction to Energy 0.177987 Eh
Thermal correction to Enthalpy 0.178932 Eh
Thermal correction to Gibbs Free Energy 0.135535 Eh
Sum of electronic and zero-point Energies -439.713650 Eh
Sum of electronic and thermal Energies -439.705078 Eh
Sum of electronic and thermal Enthalpies -439.704134 Eh
Sum of electronic and thermal Free Energies -439.747530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 1.1491 -0.1381 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3378 -57.0827 -52.1421 3.2758 2.2926 -3.3662

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