GENERAL INFO

Title: 000091697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.162746669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 0.5730 -0.2347 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1578 -63.2010 -75.6423 -6.0026 0.3856 -0.3498

JOB |

Energies

Energy Value Units
SCF Done: -518.162764784 Eh
Zero-point correction 0.208135 Eh
Thermal correction to Energy 0.219581 Eh
Thermal correction to Enthalpy 0.220525 Eh
Thermal correction to Gibbs Free Energy 0.171879 Eh
Sum of electronic and zero-point Energies -517.954629 Eh
Sum of electronic and thermal Energies -517.943184 Eh
Sum of electronic and thermal Enthalpies -517.942240 Eh
Sum of electronic and thermal Free Energies -517.990886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0398 0.5810 0.2548 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2374 -63.3939 -75.6396 6.0926 0.3626 0.4539

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