GENERAL INFO

Title: 000017429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11710
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: -364.742560392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4932 -1.6435 0.8691 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1455 -45.3714 -48.5911 -4.2117 1.7517 0.8837

JOB |

Energies

Energy Value Units
SCF Done: -364.742561798 Eh
Zero-point correction 0.165280 Eh
Thermal correction to Energy 0.172838 Eh
Thermal correction to Enthalpy 0.173783 Eh
Thermal correction to Gibbs Free Energy 0.133298 Eh
Sum of electronic and zero-point Energies -364.577282 Eh
Sum of electronic and thermal Energies -364.569723 Eh
Sum of electronic and thermal Enthalpies -364.568779 Eh
Sum of electronic and thermal Free Energies -364.609264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5265 1.5830 0.8065 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8385 -45.2445 -48.5356 -4.0800 -1.6097 -0.7917

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