GENERAL INFO

Title: 000282283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO
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: -364.681697370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7883 0.3052 0.0422 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3501 -47.0454 -45.7762 -0.1964 2.9284 -1.2939

JOB |

Energies

Energy Value Units
SCF Done: -364.681678395 Eh
Zero-point correction 0.162415 Eh
Thermal correction to Energy 0.171097 Eh
Thermal correction to Enthalpy 0.172042 Eh
Thermal correction to Gibbs Free Energy 0.128393 Eh
Sum of electronic and zero-point Energies -364.519263 Eh
Sum of electronic and thermal Energies -364.510581 Eh
Sum of electronic and thermal Enthalpies -364.509637 Eh
Sum of electronic and thermal Free Energies -364.553285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7872 -0.3094 0.0789 2.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8143 -46.9607 -45.6556 0.1077 -2.1303 -1.3424

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