GENERAL INFO

Title: 000085011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54516
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: -364.731396878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4808 1.6349 0.1442 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4882 -48.4154 -48.7140 -3.2624 -0.3272 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -364.731376863 Eh
Zero-point correction 0.159982 Eh
Thermal correction to Energy 0.169936 Eh
Thermal correction to Enthalpy 0.170880 Eh
Thermal correction to Gibbs Free Energy 0.124679 Eh
Sum of electronic and zero-point Energies -364.571395 Eh
Sum of electronic and thermal Energies -364.561441 Eh
Sum of electronic and thermal Enthalpies -364.560497 Eh
Sum of electronic and thermal Free Energies -364.606698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6642 -1.1757 -0.0113 3.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9795 -47.6487 -48.7118 1.3996 0.0128 0.0082

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