GENERAL INFO

Title: 000031492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20154
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: -364.714875884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 -0.1605 -0.5207 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3265 -53.9609 -48.2335 0.2151 -1.3489 1.8459

JOB |

Energies

Energy Value Units
SCF Done: -364.714875845 Eh
Zero-point correction 0.160882 Eh
Thermal correction to Energy 0.169870 Eh
Thermal correction to Enthalpy 0.170814 Eh
Thermal correction to Gibbs Free Energy 0.127375 Eh
Sum of electronic and zero-point Energies -364.553994 Eh
Sum of electronic and thermal Energies -364.545006 Eh
Sum of electronic and thermal Enthalpies -364.544062 Eh
Sum of electronic and thermal Free Energies -364.587501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 0.2662 0.5314 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3917 -53.7227 -48.3794 0.3348 1.3864 2.2270

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