GENERAL INFO

Title: 000253317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158279
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: -364.740169821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8927 -0.4077 -2.3959 4.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5559 -49.3582 -45.3942 -1.5163 -7.0458 -1.5478

JOB |

Energies

Energy Value Units
SCF Done: -364.740155007 Eh
Zero-point correction 0.164248 Eh
Thermal correction to Energy 0.170777 Eh
Thermal correction to Enthalpy 0.171721 Eh
Thermal correction to Gibbs Free Energy 0.133237 Eh
Sum of electronic and zero-point Energies -364.575907 Eh
Sum of electronic and thermal Energies -364.569378 Eh
Sum of electronic and thermal Enthalpies -364.568434 Eh
Sum of electronic and thermal Free Energies -364.606918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9670 -0.0136 2.3063 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3496 -49.2091 -45.0276 0.0566 -6.9039 -0.0290

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