GENERAL INFO

Title: 000031191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20342
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: -439.899748614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2887 6.4625 0.0327 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6462 -58.6508 -53.4759 -8.6244 -0.0928 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -439.899749698 Eh
Zero-point correction 0.164473 Eh
Thermal correction to Energy 0.175664 Eh
Thermal correction to Enthalpy 0.176609 Eh
Thermal correction to Gibbs Free Energy 0.125203 Eh
Sum of electronic and zero-point Energies -439.735277 Eh
Sum of electronic and thermal Energies -439.724085 Eh
Sum of electronic and thermal Enthalpies -439.723141 Eh
Sum of electronic and thermal Free Energies -439.774547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 -6.4753 0.0111 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6256 -59.4688 -53.4756 -9.0275 0.0665 -0.0240

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