GENERAL INFO

Title: 000029644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22278
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: -442.032818884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0888 1.0814 0.0003 1.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6131 -62.9865 -61.4241 -0.5458 -0.0015 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -442.032816818 Eh
Zero-point correction 0.193673 Eh
Thermal correction to Energy 0.203642 Eh
Thermal correction to Enthalpy 0.204586 Eh
Thermal correction to Gibbs Free Energy 0.158822 Eh
Sum of electronic and zero-point Energies -441.839143 Eh
Sum of electronic and thermal Energies -441.829175 Eh
Sum of electronic and thermal Enthalpies -441.828231 Eh
Sum of electronic and thermal Free Energies -441.873995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 -1.0694 -0.0004 1.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5533 -63.0144 -61.4241 -0.6676 -0.0007 0.0014

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