GENERAL INFO

Title: 000074049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42761
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: -364.711064335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3118 0.0009 1.4511 3.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2830 -44.7874 -48.2137 -0.0017 0.9375 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -364.711096949 Eh
Zero-point correction 0.163607 Eh
Thermal correction to Energy 0.171563 Eh
Thermal correction to Enthalpy 0.172507 Eh
Thermal correction to Gibbs Free Energy 0.131387 Eh
Sum of electronic and zero-point Energies -364.547490 Eh
Sum of electronic and thermal Energies -364.539534 Eh
Sum of electronic and thermal Enthalpies -364.538590 Eh
Sum of electronic and thermal Free Energies -364.579710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4432 0.0000 -1.1047 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2437 -44.7872 -48.5230 0.0002 2.3470 -0.0001

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