GENERAL INFO

Title: 000066969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38987
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: -364.694815621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0509 3.9951 0.5882 5.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9103 -48.7515 -49.1480 8.5362 4.7625 -0.7905

JOB |

Energies

Energy Value Units
SCF Done: -364.694819023 Eh
Zero-point correction 0.159868 Eh
Thermal correction to Energy 0.169786 Eh
Thermal correction to Enthalpy 0.170730 Eh
Thermal correction to Gibbs Free Energy 0.123884 Eh
Sum of electronic and zero-point Energies -364.534951 Eh
Sum of electronic and thermal Energies -364.525033 Eh
Sum of electronic and thermal Enthalpies -364.524089 Eh
Sum of electronic and thermal Free Energies -364.570935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7856 -3.7715 1.9061 5.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5589 -50.9413 -48.6676 -10.5453 1.7134 0.2756

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