GENERAL INFO

Title: 000015384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.441846514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 0.4156 -0.0032 4.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2620 -54.7013 -62.6492 -4.4037 -0.0006 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -480.441847033 Eh
Zero-point correction 0.215703 Eh
Thermal correction to Energy 0.226770 Eh
Thermal correction to Enthalpy 0.227714 Eh
Thermal correction to Gibbs Free Energy 0.179712 Eh
Sum of electronic and zero-point Energies -480.226144 Eh
Sum of electronic and thermal Energies -480.215077 Eh
Sum of electronic and thermal Enthalpies -480.214133 Eh
Sum of electronic and thermal Free Energies -480.262135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3647 0.5804 0.0002 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3032 -54.6470 -62.6493 4.3563 0.0014 -0.0008

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