GENERAL INFO

Title: 000145745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -442.032967268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 -0.0004 -2.3729 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6122 -56.5246 -59.4986 -0.0013 -8.6298 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -442.032971753 Eh
Zero-point correction 0.200482 Eh
Thermal correction to Energy 0.208889 Eh
Thermal correction to Enthalpy 0.209833 Eh
Thermal correction to Gibbs Free Energy 0.167701 Eh
Sum of electronic and zero-point Energies -441.832490 Eh
Sum of electronic and thermal Energies -441.824083 Eh
Sum of electronic and thermal Enthalpies -441.823138 Eh
Sum of electronic and thermal Free Energies -441.865271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8695 0.0000 2.3406 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0165 -56.5243 -59.0543 -0.0001 -8.4214 -0.0001

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